2-Chlorophenyl methyl sulfide

HCID 2737363

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기본 정보

CAS: 17733-22-1
표준 SMILES: CSc1ccccc1Cl
InChIKey: IHLDFHCSSCVPQW-UHFFFAOYSA-N
분자식: C7H7ClS
평균 분자량: 158.65 g/mol
단동위원소 질량: 157.9956989

이름 및 식별자

우선 이름: 2-Chlorophenyl methyl sulfide
IUPAC: 1-chloro-2-methylsulfanylbenzene
영어명: 2-Chlorothioanisole
분자식: C7H7ClS
분자량: 158.65

이름 및 동의어

17733-22-12-Chlorophenyl methyl sulfideBenzene, 1-chloro-2-(methylthio)-2-CpmsRefChem:4705392-Chlorothioanisole1-chloro-2-methylsulfanylbenzene1-chloro-2-(methylsulfanyl)benzene(2-chlorophenyl)(methyl)sulfaneMFCD00040124o-chlorophenyl methyl sulphide(2-chloro-phenyl)-methyl sulfide

이름 더 보기

Chlorothioanisole 2-2-CHLOROTHIOSANISOLE2-Chlorothioanisole >2-CHLORO THIOANISOLE 99%2-Chlorobenzyl thioalcohol2-Chloro-alpha-toluenethiol1-Methylthio-2-chlorobenzeneMethyl 2-chlorophenyl sulfide

CS-01501051-Chloro-2-(methylthio)benzenechlorothioanisoleo-Chlorothioanisole1-chloranyl-2-methylsulfanyl-benzene1-Chloro-2-(me1-CHLORO-2-METHYLSULFANYL-BENZENEchlorophenyl methyl sulfide

데이터베이스 식별자

CAS: 17733-22-1、39718-00-8
PubChem CID: 2737363
DTXSID: DTXSID10938921
EC Number: 628-758-3
Nikkaji: J380.972B

물성

구조 계산 물성

XLogP: 3.1
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: 85

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

끓는 점: 239 · 239-240 °C (lit.)
밀도: 1 · 1,22 g/cm3
굴절률: 20 · n20/D 1.608(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
InChI: 1S/C7H7ClS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
InChIKey: IHLDFHCSSCVPQW-UHFFFAOYSA-N
SMILES: CSc1ccccc1Cl

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
ridadr: UN 3334
HS 번호: 2909309090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: STENCH
위험 참고 사항: Irritant/Stench
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도2-Chlorothioanisole may be used to synthesize 2-chlorophenyl methyl sulfone.

일반 설명2-Chlorothioanisole can be prepared from the reaction between N,N-dimethylformamide, 1,2-dichlorobenzene, finely ground KOH and methyl mercaptan. Benzene dipole moment value analysis of 2-chlorothioanisole indicates that it exists predominantly in trans- form. 1H NMR spectrum of 2-chlorothioanisole has been studied in acetone-d6 solution.