(S)-1-페닐에탄티올

1-Phenylethanethiol

HCID 141850CAS 33877-11-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(S)c1ccccc1
InChIKey: QZZBJCFNHPYNKO-UHFFFAOYSA-N
분자식: C8H10S
평균 분자량: 138.23 g/mol
단동위원소 질량: 138.05032132

개요

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

이름 및 식별자

우선 이름: 1-Phenylethanethiol
IUPAC: 1-phenylethanethiol
현지명: (S)-1-페닐에탄티올
영어명: (S)-1-Phenylethanethiol
분자식: C8H10S
분자량: 138.23

이름 및 동의어

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

이름 더 보기

(S)-1-페닐에탄티올(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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 74.6

실험 및 물리화학적 성질

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

Density1.017-1.021

Flavoring AgentsEU Flavoring substances

Solubility · 2건

Insoluble in water

Soluble (in ethanol)

Boiling Point207-208 °C

Refractive Index1.579-1.585

물리화학적 성질

녹는점: -30 °C · -30°C (estimate)
끓는 점: 213.67 °C · 213.67°C (estimate)
밀도: 1.022 · 1.0220
굴절률: 1.5593 · 1.5593
저장 조건: 2 · 2-8°C, stored under nitrogen
산도 계수 (pKa): 10.12 · 10.12±0.10(Predicted)
LogP: 2.939 · 2.939 (est)

안전 및 규제

GHS 분류

GHS Classification · 5건

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.