1-Phenylethanethiol

HCID 141850CAS 33877-11-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(S)c1ccccc1
InChIKey: QZZBJCFNHPYNKO-UHFFFAOYSA-N
分子式: C8H10S
平均分子量: 138.23 g/mol
単同位体質量: 138.05032132

概要

1-Phenylethane-1-thiol is a member of benzenes.

名称と識別子

優先名称: 1-Phenylethanethiol
IUPAC: 1-phenylethanethiol
英語名: (S)-1-Phenylethanethiol
分子式: C8H10S
分子量: 138.23

名称と別名

1-Phenylethanethiol6263-65-6Benzenemethanethiol, alpha-methyl-62EE7Q6MB0NSC-66561FEMA NO. 4061DTXSID60863734RefChem:435703DTXCID108123131-phenylethane-1-thiol1-Phenylethyl mercaptanBenzenemethanethiol, .alpha.-methyl-

名称をさらに表示

(S)-1-PHENYLETHANETHIOL(S)-1-phenethyl mercaptan(S)-1-phenylethane-1-thiol(1S)-1-phenylethane-1-thiolBenzenemethanethiol, α-methyl-, (αS)-(1S)-1-Phenylethane-1-thiol(1S)-1-Phenylethane-1-thiol

(+/-)-1-PhenylethylmercaptanMFCD000535151-phenethyl mercaptanUNII-62EE7Q6MB0phenylethanethiolBenzenemethanethiol, alpha-methyl-, (S)-1-phenyl-ethanethiol1-phenylethylmercaptan

データベース識別子

CAS: 33877-11-1、6263-65-6
PubChem CID: 141850
DTXSID: DTXSID60863734
ChEBI: CHEBI:185003
UNII: 62EE7Q6MB0
EC Number: 613-066-6
Nikkaji: J475.281C

物性

構造計算による物性

XLogP: 2.4
極性表面積: 1 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 74.6

実験および物理化学的性質

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.017-1.021

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

Insoluble in water

Soluble (in ethanol)

Boiling Point207-208 °C

Refractive Index1.579-1.585

物理化学的性質

融点: -30 °C · -30°C (estimate)
沸点: 213.67 °C · 213.67°C (estimate)
比重(密度): 1.022 · 1.0220
屈折率: 1.5593 · 1.5593
貯蔵温度: 2 · 2-8°C, stored under nitrogen
酸解離定数(Pka): 10.12 · 10.12±0.10(Predicted)
LogP: 2.939 · 2.939 (est)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1419) of reports.

Warning

H302 (93.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1419 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.