3-Methylbenzenesulphonyl chloride

HCID 2734595CAS 1899-93-0

기본 정보

표준 SMILES: Cc1cccc(S(=O)(=O)Cl)c1
InChIKey: KFPMLWUKHQMEBU-UHFFFAOYSA-N
분자식: C7H7ClO2S
평균 분자량: 190.65 g/mol
단동위원소 질량: 189.98552814

이름 및 식별자

우선 이름: 3-Methylbenzenesulphonyl chloride
IUPAC: 3-methylbenzenesulfonyl chloride
영어명: m-Toluenesulfonyl chloride
분자식: C7H7ClO2S
분자량: 190.65

이름 및 동의어

3-methylbenzenesulphonyl chlorideRefChem:504141628-747-31899-93-03-methylbenzenesulfonyl Chloridem-Toluenesulfonyl chloride3-Toluenesulfonyl chloride3-methylbenzene-1-sulfonyl chlorideBenzenesulfonyl chloride, 3-methyl-3-methyl-benzenesulfonyl chlorideMFCD000517473-methylphenylsulfonyl chloride

이름 더 보기

AKOS BBS-00006608M-TOLUENESULFONYL CHParoxetine Impurity 32m-Tolylsulfonyl chloridem-Toluensulfonyl chloridm-Toluensulfonyl chloride3-(Chlorosulphonyl)toluene

3-toluenesulphonyl chloridem-methylphenylsulfonylchlorideDTXSID90370380AKOS000266228AKOS024348805AS-33213CS-00737863-methylbenzenesulfonic acid chloride

데이터베이스 식별자

CAS: 1899-93-0
PubChem CID: 2734595
DTXSID: DTXSID90370380
EC Number: 628-747-3
Nikkaji: J309.021C

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 42.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 217

물리화학적 성질

녹는점: 108 °C · 108 °C
끓는 점: 252 · 252-253 °C (lit.)
밀도: 1.314 g/mL · 1.314 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.5490(lit.)
인화점: 225 °F · 225 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 액체
색상: Clear, faint red to brown
수용성: 물과 반응합니다.
BRN: 2087865 · 2087865
InChI: 1S/C7H7ClO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3
InChIKey: KFPMLWUKHQMEBU-UHFFFAOYSA-N
SMILES: Cc1cccc(c1)S(Cl)(=O)=O

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 2
HS 번호: 29049090
risk_code: 34-29
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
위험 참고 사항: Corrosive
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도Reactant involved in they synthesis of biologically active molecules including small molecule ligands for the Stat3 SH2 domain, aryldisulfonamides with antibacterial activity, quinazoline analogs for the treatment of Gaucher disease, 17β-HSD2 inhibitors for the treatment of osteoporosis, isoindoline-5-propenehydroxamates for use as histone deactylase inhibitors.

일반 설명m-Toluenesulfonyl chloride can be synthesized via chlorination of m-thiocresol in glacial acetic acid.