(Phenylthio)acetic acid (HCID 59541)

概要

structure

名称と識別子

優先名称: (Phenylthio)acetic acid
IUPAC: 2-phenylsulfanylacetic acid
現地名: (フェニルチオ)酢酸
英語名: (PHENYLTHIO)ACETIC ACID
分子式: C8H8O2S
分子量: 168.21

名称と別名

(Phenylthio)acetic acid103-04-8Thiophenoxyacetic acidPhenylthioglycolic acidPhenylmercaptoacetic acidCarboxymethyl phenyl sulfidePhenyl thioacetic acidM12342PPGSNSC-9582DTXSID4074431RefChem:70203DTXCID3032753

名称をさらに表示

(フェニルチオ)酢酸2-(フェニルチオ)酢酸(フェニルメルカプト)酢酸S-フェニルチオグリコール酸チオフェノキシ酢酸ベンゼンチオ酢酸フェニルチオ酢酸チオフェンオキシ酢酸2-(フェニルスルファニル)酢酸2-phenylethanethioic O-acid(phenylthio)aceticRARECHEM AL BO 0363α-Carboxythioanisole(PHENYLTHIO)ACETIC APhenylthio)acetic ac(Phenylthio)acetiAcidPhenylthioglycolicacid

203-073-92-(Phenylthio)acetic acid2-phenylsulfanylacetic acid2-(Phenylsulfanyl)Acetic Acid(Phenylsulfanyl)acetic acidAcetic acid, (phenylthio)-MFCD00004355S-Phenylthioglycolic acid

データベース識別子

CAS: 103-04-8
PubChem CID: 59541
DTXSID: DTXSID4074431
ChEMBL: CHEMBL459548
UNII: M12342PPGS
EC Number: 203-073-9
Nikkaji: J25.204B

物性

構造計算による物性

XLogP: 1.9
極性表面積: 62.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 11
形式電荷: 0
複雑度: 130

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

CosmeticsAntioxidant

SpringerMaterials PropertiesChemical shift

LogP1.88

Vapor Pressure0.000278 [mmHg]

Physical DescriptionBeige powder with a stench; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 60 · 60-63 °C (lit.)
沸点: 314.4 · 314.4±25.0 °C(Predicted)
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: almost transparency in Methanol
外見: powder to crystal
酸解離定数(Pka): 3.7 · 3.70±0.10(Predicted)
色: White to Light yellow
BRN: 2045072 · 2045072
化粧品成分の機能: 抗酸化物質
InChI: InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey: MOTOSAGBNXXRRE-UHFFFAOYSA-N
SMILES: C(O)(=O)CSC1=CC=CC=C1
CAS データベース: 103 · 103-04-8(CAS DataBase Reference)
EPAの化学物質情報: (Phenylthio)acetic acid (103-04-8)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Thioglycolic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
ridadr: UN 3335
hs_code: 29309090
risk_code: 36/37/38
化審法: (3)-1103
hazard_code: Xi
safety_code: 26-36
hazard_class: 9
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationCosmetics -> Antioxidant

応用分野

使用(Phenylthio)acetic acid is a reactant in the preparation of benzoxazoles, benzimidazoles, and benzothiazoles, which exhibit antimicrobial activity.

調製方法

製造方法(Phenylthio)acetic acid is prepared by the substitution reaction of sodium chloroacetate with sodium benzenethiolate, or by the treatment of bromoacetic acid with thallium(I) benzenethiolate.[1]