3,4-Xylenethiol

HCID 87799

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 18800-53-8
표준 SMILES: Cc1ccc(S)cc1C
InChIKey: IDKCKPBAFOIONK-UHFFFAOYSA-N
분자식: C8H10S
평균 분자량: 138.23 g/mol
단동위원소 질량: 138.05032132

이름 및 식별자

우선 이름: 3,4-Xylenethiol
IUPAC: 3,4-dimethylbenzenethiol
영어명: 3,4-Dimethylthiophenol
분자식: C8H10S
분자량: 138.23

이름 및 동의어

3,4-Dimethylbenzenethiol18800-53-83,4-DimethylthiophenolBenzenethiol, 3,4-dimethyl-3,4-XylenethiolEINECS 242-587-8L4F41SS351DTXSID4066418RefChem:486441DTXCID7035939242-587-83,4-dimethylbenzene-1-thiol

이름 더 보기

3,4-Dimethylthiol3,4-DIMETHYLTHIOPHEN3,4-DIMETHYLTHIOPHENEVortioxetine Impurity 423,4-dimethyl-benzenethio3,4-Dimethyl Thiophenole

MFCD000100233,4-Dimethyl thiophenolo-Xylene-4-thiol4-Mercapto-o-xylene4-Methylthio-M-Cresol3,4-dimethyl-thiophenol3,4-dimethyl-benzenethiol3-methyl 4-methylthiophenol

데이터베이스 식별자

CAS: 18800-53-8
PubChem CID: 87799
DTXSID: DTXSID4066418
UNII: L4F41SS351
EC Number: 242-587-8
Nikkaji: J155.604E

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 90.6

실험 및 물리화학적 성질

LogP3.62

물리화학적 성질

녹는점: -30 °C · -30°C (estimate)
끓는 점: 218 °C · 218 °C (lit.)
밀도: 1.027 g/mL · 1.027 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.5736(lit.)
인화점: 194 °F · 194 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 6.91 · 6.91±0.10(Predicted)
물리적 상태: 액체
색상: 무색투명~연황색
Specific Gravity: 1.027 · 1.027
BRN: 2040353 · 2040353
InChI: 1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
InChIKey: IDKCKPBAFOIONK-UHFFFAOYSA-N
SMILES: Cc1ccc(S)cc1C
LogP: 3.328 · 3.328 (est)
EPA: 3 · Benzenethiol, 3,4-dimethyl- (18800-53-8)

화학적 성질

clear colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.