4-클로로-3-메틸설포닐-벤조산

4-Chloro-3-methanesulfonylbenzoic acid

HCID 182670

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 51522-07-7
표준 SMILES: CS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIKey: ZWBQTUAUWSDCKX-UHFFFAOYSA-N
분자식: C8H7ClO4S
평균 분자량: 234.66 g/mol
단동위원소 질량: 233.97535738

이름 및 식별자

우선 이름: 4-Chloro-3-methanesulfonylbenzoic acid
IUPAC: 4-chloro-3-methylsulfonylbenzoic acid
현지명: 4-클로로-3-메틸설포닐-벤조산
영어명: 4-chloro-3-methylsulfonyl-benzoic acid
분자식: C8H7ClO4S
분자량: 234.66

이름 및 동의어

4-Chloro-3-methanesulfonylbenzoic acidRefChem:521324860-605-851522-07-74-chloro-3-(methylsulfonyl)benzoic acid4-chloro-3-methylsulfonylbenzoic acid4-chloro-3-methylsulfonyl-benzoic AcidMFCD06342742Benzoic acid, 4-chloro-3-(methylsulfonyl)-4-CHLORO-3-(METHYLSULFONYL)BENZOICACIDSCHEMBL1495405DTXSID30965850

이름 더 보기

4-클로로-3-메틸설포닐-벤조산

ZWBQTUAUWSDCKX-UHFFFAOYSA-N3-methylsulfonyl-4-chlorobenzoic acid4-Chloro-3-(methanesulfonyl)benzoato3-methylsulphonyl-4-chlorobenzoic acidAKOS000117520AT229034-Chloro-3-(methanesulfonyl)benzoic acidAS-11447

데이터베이스 식별자

CAS: 51522-07-7
PubChem CID: 182670
DTXSID: DTXSID30965850
EC Number: 860-605-8
Nikkaji: J416.781C

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 79.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 319

물리화학적 성질

끓는 점: 485.2 · 485.2±45.0 °C(Predicted)
밀도: 1.507 · 1.507±0.06 g/cm3(Predicted)
산도 계수 (pKa): 3.37 · 3.37±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]

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 29 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.