2-CHLORO-5-(메틸술포닐)벤조산

2-Chloro-5-(methylsulphonyl)benzoic acid

HCID 2329132

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 89938-62-5
표준 SMILES: CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIKey: SKWDIXBVQATQSG-UHFFFAOYSA-N
분자식: C8H7ClO4S
평균 분자량: 234.66 g/mol
단동위원소 질량: 233.97535738

이름 및 식별자

우선 이름: 2-Chloro-5-(methylsulphonyl)benzoic acid
IUPAC: 2-chloro-5-methylsulfonylbenzoic acid
현지명: 2-CHLORO-5-(메틸술포닐)벤조산
영어명: 2-Chloro-5-(methylsulfonyl)benzoic acid
분자식: C8H7ClO4S
분자량: 234.66

이름 및 동의어

2-Chloro-5-(methylsulphonyl)benzoic acidRefChem:469227630-094-42-chloro-5-(methylsulfonyl)benzoic acid89938-62-52-chloro-5-methylsulfonylbenzoic acidMFCD027115232-chloro-5-methanesulfonylbenzoic acid2-chloro-5-(methanesulfonyl)benzoic acidMLS000054474Enamine_001737Benzoic acid, 2-chloro-5-(methylsulfonyl)-

이름 더 보기

2-CHLORO-5-(메틸술포닐)벤조산Benzoic acid,2-chloro-5-(Methylsulfonyl)-1-Carboxy-2-chloro-5-(methylsulphonyl)benzene

SCHEMBL34694CHEMBL1442647DTXSID30368125HMS1398O21HMS2490B16AR3170XH15225-methanesulfonyl-2-chlorobenzoic acid

데이터베이스 식별자

CAS: 89938-62-5
PubChem CID: 2329132
DTXSID: DTXSID30368125
ChEMBL: CHEMBL1442647
EC Number: 630-094-4
Nikkaji: J1.627.749E

물성

구조 계산 물성

XLogP: 1.4
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

녹는점: 82 · 82-85 °C
끓는 점: 462.9 · 462.9±45.0 °C(Predicted)
밀도: 1.507 · 1.507±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 2.26 · 2.26±0.25(Predicted)

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