Category: 3964-57-6

Hansch, Corwin; Coubeils, Jean Louis; Leo, A. published the artcile< Antimicrobial structure-activity relation in esters of 4-hydroxybenzoic acid>, Application of C8H7ClO3, the main research area is methyl hydroxybenzoate antimicrobiol activity; ethyl hydroxybenzoate antimicrobiol activity.

Equations of the type log 1/c = alog p + b were derived to correlate the molar concn (C) of 4-hydroxybenzoates (such as methyl 4-hydroxybenzoate [99-76-3] and ethyl 4-hydroxybenzoate [120-47-8]) causing a standard antimicrobial response with their relative lipophilic character (P) for fungi, gram-pos., and gram-neg. bacteria. Thus, hydroxybenzoates were found to be .sim.30-fold as toxic to fungi as to gram-pos. cells, while gram-neg. cells showed an intermediate toxicity.

Chimica Therapeutica published new progress about Fungicides. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Application of C8H7ClO3.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Li, Wenhui; Shi, Yali; Gao, Lihong; Liu, Jiemin; Cai, Yaqi published the artcile< Occurrence and human exposure of parabens and their chlorinated derivatives in swimming pools>, SDS of cas: 3964-57-6, the main research area is paraben hydroxybenzoic acid environmental exposure swimming pool; Chlorinated parabens; Human exposure assessment; PHBA; Parabens; Swimming pool.

As an emerging group of endocrine-disrupting chems., parabens have attracted growing attention due to their potential effects on human health. In the present study, the occurrence and distribution of eight parabens, four chlorinated parabens, and their common hydrolysis product, p-hydroxybenzoic acid (PHBA), were investigated in 39 swimming pools in Beijing, China. Me paraben and Pr paraben were the predominant compounds in swimming pools, accounting for 91.2 % of the total parabens. It is noteworthy that octyl paraben, a paraben with longer chain, was firstly detected in this study. There were several factors affecting the levels of parabens among the 39 swimming pools. The concentrations of parabens and chlorinated derivatives detected in indoor pools (144 ng L-1) were roughly 20-fold higher than those in outdoor pools (6.78 ng L-1). Hotel pools appear to present higher level of target compounds (361 ng L-1) than that in health club (228 ng L-1), municipal (130 ng L-1), school (75.6 ng L-1), and community pools (63.0 ng L-1). Moreover, the level of these compounds in pools during weekends (174 ng L-1) was much higher than that during weekdays (52.3 ng L-1). The dynamics of target compounds were also investigated to provide a general trend of the level of parabens in a school indoor swimming pool during a 14-wk period. Human exposure assessment was conducted to estimate the potential risk of exposure to parabens and their chlorinated derivatives in swimming pools. Considering the total exposure dose of multiple parabens, human exposure to parabens from the water of swimming pools is negligible. However, the threat of these parabens to children in swimming pool should be concerned.

Environmental Science and Pollution Research published new progress about Occupational safety. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, SDS of cas: 3964-57-6.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Canosa, P.; Rodriguez, I.; Rubi, E.; Negreira, N.; Cela, R. published the artcile< Formation of halogenated by-products of parabens in chlorinated water>, COA of Formula: C8H7ClO3, the main research area is paraben halogenated product formation chlorinated water; sewage raw dichloro paraben pollution.

Chem. transformations of four alkyl esters of p-hydroxybenzoic acid, parabens, in chlorinated water samples are investigated. Quantification of the parent species and identification of their reaction byproducts were performed using gas chromatog./mass spectrometry. Experiments were accomplished considering free chlorine and paraben concentrations at the mg/L and μg/L level, resp. Concentration of water samples, using solid-phase extraction, and silylation of the target species were carried out in order to improve the detectability of parent species and their possible transformation products, achieving quantification limits at the low ng/L level. Under the employed exptl. conditions, the decrease in the concentrations of parabens followed pseudo-first-order kinetics. Half-life values obtained for model ultrapure water solutions were in good agreement with those observed in tap water samples. For the first type of sample, only two byproducts were detected for each paraben. They corresponded to chlorination of the aromatic ring in one or two carbons situated in ortho positions to the hydroxyl group. Both species were also generated after the addition of parabens to chlorinated tap water. Moreover, three new transformation products were noticed for each parent compound They were identified as bromo- and bromochloro-parabens, formed due to the existence of traces of bromide in tap water sources. Experiments carried out by mixing paraben-containing personal care products with tap water, containing free chlorine, confirmed the formation of all the above described halogenated byproducts. In addition, the presence of the di-chlorinated forms of Me and Pr paraben has been detected for first time in raw sewage water samples.

Analytica Chimica Acta published new progress about Bromides Role: OCU (Occurrence, Unclassified), RCT (Reactant), OCCU (Occurrence), RACT (Reactant or Reagent). 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, COA of Formula: C8H7ClO3.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Igarashi, Susumu; Inami, Hiroshi; Hara, Hiromu; Koutoku, Hiroshi; Oritani, Hiroyuki; Mase, Toshiyasu published the artcile< A novel class of inhibitors for human and rat steroid 5α-reductases: synthesis and biological evaluation of indoline and aniline derivatives>, Name: Methyl 3-chloro-4-hydroxybenzoate, the main research area is steroid reductase inhibitor carboxyphenoxyindoline carboxyphenoxyaniline preparation.

Searching for novel nonsteroidal inhibitors of human and rat prostatic 5α-reductases led to a new series of indoline and aniline derivatives that showed potent inhibitory activities for both enzymes. Among them, 3-chloro-4-{[1-(4-phenoxybenzyl)indolin-5-yl]oxy}benzoic acid (YM-36117) showed a more potent inhibitory activity for the human enzyme than ONO-3805 with an IC50 value of 5.3 nM and a reduced rat prostatic dihydrotestosterone (DHT) concentration by oral administration. The synthesis and the structure-activity relationships of these indoline and aniline derivatives are presented.

Chemical & Pharmaceutical Bulletin published new progress about 3964-57-6. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Name: Methyl 3-chloro-4-hydroxybenzoate.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Wan, Dong; Chen, Yong; Su, Jing; Liu, Lu; Zuo, Yuegang published the artcile< Ultraviolet absorption redshift induced direct photodegradation of halogenated parabens under simulated sunlight>, Category: chlorides-buliding-blocks, the main research area is simulation photodegradation halogenated paraben water sunlight UV Vis spectroscopy; Direct photodegradation; Estrogenic toxicity; Halogenated parabens; Mechanism; QSAR.

As disinfection byproducts of parabens, halogenated parabens are frequently detected in aquatic environments and exhibit higher persistence and toxicity than parabens themselves. An interesting phenomenon was found that UV absorption red shift (∼ 45nm) occurs after halogenation of parabens at circumneutral pH, leading to overlap with the spectrum of terrestrial sunlight. This work presents the first evidence on the direct photodegradation of seven chlorinated and brominated parabens under simulated sunlight. These halogenated parabens underwent rapid direct photodegradation, distinguished from the negligible degradation of the parent compounds The photodegradation rate depended on their forms and substituents. The deprotonation of halogenated parabens facilitated the direct photodegradation Brominated parabens exhibited higher degradation efficiency than chlorinated parabens, and mono-halogenated parabens had higher degradation than di-halogenated parabens. The pseudo-first-order rate constants (kobs) for brominated parabens (0.075-0.120 min-1) were approx. 7-fold higher than those of chlorinated parabens (0.011-0.017 min-1). A quant. structure-activity relationship (QSAR) model suggested that the photodegradation was linearly correlated with the C-X bond energies, electronic and steric effects of halogen substituents. The photodegradation products were identified using QTOF-MS analyses and a degradation pathway was proposed. The yeast two-hybrid estrogenicity assay revealed that the estrogenic activities of the photoproducts were negligible. These findings are important for the removal of halogenated parabens and predictions of their fate and potential impacts in surface waters.

Water Research published new progress about Bond energy. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Category: chlorides-buliding-blocks.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

McKew, John C.; Foley, Megan A.; Thakker, Paresh; Behnke, Mark L.; Lovering, Frank E.; Sum, Fuk-Wah; Tam, Steve; Wu, Kun; Shen, Marina W. H.; Zhang, Wen; Gonzalez, Mario; Liu, Shanghao; Mahadevan, Anu; Sard, Howard; Khor, Soo Peang; Clark, James D. published the artcile< Inhibition of Cytosolic Phospholipase A2α: Hit to Lead Optimization>, Category: chlorides-buliding-blocks, the main research area is indole derivative preparation structure phospholipase A2 inhibitor.

Compound (I) was previously reported to be a potent inhibitor of cPLA2α in both artificial monomeric substrate and cell-based assays. However, I was inactive in whole blood assays previously used to characterize cyclooxygenase and lipoxygenase inhibitors. The IC50 of I increased dramatically with cell number or lipid/detergent concentration In an attempt to insert an electrophilic ketone between the indole and benzoic acid moieties, the authors discovered that increasing the distance between the two moieties gave a compound with activity in the GLU (7-hydroxycoumarinyl-γ-linolenate) micelle assay, which contains lipid and detergent. Extensive structure-activity relationship work around this lead identified a potent pharmacophore for cPLA2α inhibition. The IC50s between the GLU micelle and rat whole blood assays correlated highly. No correlation was found for other parameters, including lipophilicity or acidity of the required acid functionality. Three compounds emerged as potent, selective inhibitors of cPLA2α and represent well-validated starting points for further optimization.

Journal of Medicinal Chemistry published new progress about Pharmacophores. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Category: chlorides-buliding-blocks.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Gonzalez-Marino, Iria; Quintana, Jose Benito; Rodriguez, Isaac; Cela, Rafael published the artcile< Evaluation of the occurrence and biodegradation of parabens and halogenated by-products in wastewater by accurate-mass liquid chromatography-quadrupole-time-of-flight-mass spectrometry (LC-QTOF-MS)>, Application In Synthesis of 3964-57-6, the main research area is LCMS evaluation paraben wastewater halogenated compound biodegradation.

An assessment of the sewage occurrence and biodegradability of 7 parabens and 3 halogenated derivatives of Me paraben (MeP) is presented. Several wastewater samples were collected at 3 different wastewater treatment plants (WWTPs) during Apr. and May 2010, concentrated by solid-phase extraction (SPE) and analyzed by liquid chromatog.-electrospray-quadrupole-time-of-flight mass spectrometry (LC-QTOF-MS). The performance of the QTOF system proved to be comparable to triple-quadrupole instruments in terms of quant. capabilities, with good linearity (R2 > 0.99 in the 5-500 ng mL-1 range), repeatability (relative standard deviation < 5.6%) and LODs (0.3-4.0 ng L-1 after SPE). MeP and Pr paraben (PrP) were the most frequently detected and the most abundant analytes in raw wastewater (0.3-10 μg L-1), in accordance with the data displayed in the bibliog. and reflecting their wider use in cosmetic formulations. Samples were also evaluated in search for potential halogenated byproducts of parabens, formed as a result of their reaction with residual Cl contained in tap H2O. Monochloro- and dichloro-Me paraben (ClMeP and Cl2MeP) were found and quantified in raw wastewater at levels between 0.01 and 0.1 μg L-1. Halogenated derivatives of PrP could not be quantified due to the lack of standards; nevertheless, the monochlorinated species (ClPrP) was identified in several samples from its accurate precursor and product ions mass/charge ratios (m/z). Removal efficiencies of parabens and MeP chlorinated byproducts in WWTPs exceeded 90%, with the lowest percentages corresponding to the latter species. This trend was confirmed by an activated sludge biodegradation batch test, where nonhalogenated parabens had half-lives < 4 days, whereas halogenated derivatives of MeP turned out to be more persistent, with up to 10 days of half-life in the case of dihalogenated derivatives A further stability test performed with raw wastewater also showed that parabens degrade rapidly in real sewage, with half-lives < 10 h for n-butyl-paraben, while dihalogenated species again turned out to be more stable, with half-lives longer than a week. Water Research published new progress about Biodegradation kinetics. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Application In Synthesis of 3964-57-6.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Mao, Qianhui; Ji, Feng; Wang, Wei; Wang, Qiquan; Hu, Zhenhu; Yuan, Shoujun published the artcile< Chlorination of parabens: reaction kinetics and transformation product identification>, SDS of cas: 3964-57-6, the main research area is paraben methylparaben chlorination kinetics; Chlorination; Kinetics; Mechanism; Parabens; Pathway; Transformation products.

The reactivity and fate of parabens during chlorination were investigated in this work. Chlorination kinetics of methylparaben (MeP), ethylparaben (EtP), propylparaben (PrP), and butylparaben (BuP) were studied in the pH range of 4.0 to 11.0 at 25 ± 1 °C. Apparent rate constants (kapp) of 9.65 × 10-3 M-0.614·s-1, 1.77 × 10-2 M-1.019·s-1, 2.98 × 10-2 M-0.851·s-1, and 1.76 × 10-2 M-0.860·s-1 for MeP, EtP, PrP, and BuP, resp., were obtained at pH 7.0. The rate constants depended on the solution pH, temperature, and NH4+ concentration The maximum kapp was obtained at pH 8.0, and the min. value was obtained at pH 11.0. The reaction rate constants increased with increasing temperature When NH4+ was added to the solution, the reaction of parabens was inhibited due to the rapid formation of chloramines. Two main transformation products, 3-chloro-parabens and 3,5-dichloro-parabens, were identified by GC-MS and LCMS-IT-TOF, and a reaction pathway was proposed. Dichlorinated parabens accumulated in solution, which is a threat to human health and the aqueous environment.

Environmental Science and Pollution Research published new progress about Chemical oxygen demand. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, SDS of cas: 3964-57-6.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Kajigaeshi, Shoji; Shinmasu, Yoichi; Fujisaki, Shizuo; Kakinami, Takaaki published the artcile< Halogenation using quaternary ammonium polyhalides. XXVI [1]. Chlorination of phenols with benzyltrimethylammonium tetrachloroiodate>, COA of Formula: C8H7ClO3, the main research area is chlorination phenol benzyltrimethylammonium tetrachloroiodate.

The reaction of phenols with [PhCH2NMe3]+ [ICl4]- in CH2Cl2 at room temperature gave chloro-substituted phenols in 73-91% yields.

Chemistry Express published new progress about Chlorination. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, COA of Formula: C8H7ClO3.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Koini, Eftychia N.; Alvonitis, Nicolaos; Calogeropoulou, Theodora published the artcile< Simple and efficient method for the halogenation of oxygenated aromatic compounds>, Application of C8H7ClO3, the main research area is oxygenated benzene acetic acid hydrogen peroxide hydrohalic chlorination bromination; arylchloride arylbromide preparation.

An efficient and mild method for the chlorination and bromination of oxygenated aromatics, with good regioselectivity and excellent yields, using a combination of HX/H2O2/AcOH in petroleum ether is presented. The effect of ultrasound was investigated.

Synlett published new progress about Aromatic hydrocarbons Role: RCT (Reactant), RACT (Reactant or Reagent) (oxygenated). 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Application of C8H7ClO3.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics