메틸티오톨루엔

Benzene, 1-methyl-4-(methylthio)-

HCID 69334

기본 정보

CAS: 623-13-2
표준 SMILES: CSc1ccc(C)cc1
InChIKey: VHILIAIEEYLJNA-UHFFFAOYSA-N
분자식: C8H10S
평균 분자량: 138.23 g/mol
단동위원소 질량: 138.05032132

개요

Methyl p-tolyl sulfide is an aryl sulfide that is thioanisole in which the hydrogen at the para position has been replaced by a methyl group. It is a member of toluenes and an aryl sulfide.

이름 및 식별자

우선 이름: Benzene, 1-methyl-4-(methylthio)-
IUPAC: 1-methyl-4-methylsulfanylbenzene
현지명: 메틸티오톨루엔
영어명: (4-Methylthio)toluene
분자식: C8H10S
분자량: 138.23

이름 및 동의어

Methyl p-tolyl sulfide623-13-24-Methylthioanisole4-(Methylthio)toluenep-(Methylthio)tolueneBenzene, 1-methyl-4-(methylthio)-methyl(p-tolyl)sulfanep-Tolyl methyl sulfide1-Methyl-4-(methylsulfanyl)benzenep-Cresyl methyl sulfideSulfide, methyl p-tolylMethyl p-cresyl sulfide

이름 더 보기

메틸P-톨릴설파이드메틸티오톨루엔메틸 P-톨릴 설파이드(4-Methylthio)toluen

p-Methylphenyl methyl sulfide4-Methyl-(1-thiaethyl)benzeneMethyl p-tolyl sulphideNSC 62564-methylphenyl methylsulfidemethyl 4-methylphenyl sulfideAI3-18866EINECS 210-773-8

데이터베이스 식별자

CAS: 623-13-2
PubChem CID: 69334
DTXSID: DTXSID6060765
ChEBI: CHEBI:134483
EC Number: 210-773-8
Nikkaji: J94.921C

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 25.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 72.6

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP3.01

물리화학적 성질

끓는 점: 52 · 52-54 °C1 mm Hg(lit.)
밀도: 1.027 g/mL · 1.027 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.573(lit.)
인화점: 185 °F · 185 °F
물리적 상태: 투명한 액체
색상: 무색~연황색
Specific Gravity: 1.027 · 1.027
BRN: 1905733 · 1905733
InChI: 1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
InChIKey: VHILIAIEEYLJNA-UHFFFAOYSA-N
SMILES: CSc1ccc(C)cc1
LogP: 3.13 · 3.130
NIST: 1 · Benzene, 1-methyl-4-(methylthio)-(623-13-2)
EPA: 1 · Benzene, 1-methyl-4-(methylthio)- (623-13-2)

화학적 성질

clear colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 3334
HS 번호: 29309090
risk_code: 22
hazard_code: Xn
safety_code: 24/25
위험 등급: 9
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1-methyl-4-(methylthio)-: ACTIVE

응용 분야 · 2건

용도Methyl p-Tolyl Sulfide (CAS# 623-13-2) can be used as a potential for drug interaction mediation by polymorphic flavin-containing monooxygenase 3 in human livers. It can also be used to analyze peroxide in laundry detergents using liquid chromatography.

일반 설명Aerobic oxidation of methyl p-tolyl sulfide catalyzed by a heteroscorpionate Ru(II)-aqua complex has been reported. Chloroperoxidase catalyzed oxidation of methyl p-tolyl sulfide has been reported.