p-(Methylsulphonyl)benzoic acid

HCID 77670CAS 4052-30-6

기본 정보

표준 SMILES: CS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: AJBWNNKDUMXZLM-UHFFFAOYSA-N
분자식: C8H8O4S
평균 분자량: 200.21 g/mol
단동위원소 질량: 200.01432974

이름 및 식별자

우선 이름: p-(Methylsulphonyl)benzoic acid
IUPAC: 4-methylsulfonylbenzoic acid
영어명: 4-Methylsulphonylbenzoic acid
분자식: C8H8O4S
분자량: 200.21

이름 및 동의어

4052-30-64-(Methylsulfonyl)benzoic acidp-(Methylsulphonyl)benzoic acidEINECS 223-756-5DTXSID90193531NSC 11336RefChem:857953DTXCID30116022223-756-54-methylsulfonylbenzoic acidp-methylsulfonylbenzoic acid4-methylsulphonylbenzoic acid

이름 더 보기

4-Methylsulphonyl4-Mesylbenzoic acidRARECHEM AL BO 11914-MethylsulphonylbenEtoricoxib Impurity 884-Carboxyphenyl methyl sulfone

4-(methylsulphonyl)benzoic acid4-Methanesulfonyl-benzoic acidBenzoic acid, 4-(methylsulfonyl)-4-methanesulfonylbenzoic acid4-Methylsulfonyl benzoic acidMFCD00007564Etoricoxib Impurity Dp-(methylsulfonyl)benzoic acid

데이터베이스 식별자

CAS: 4052-30-6
PubChem CID: 77670
DTXSID: DTXSID90193531
ChEMBL: CHEMBL99118
UNII: JH6TZZ7RC7
EC Number: 223-756-5
Nikkaji: J135.796D

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 79.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 280

물리화학적 성질

녹는점: 268 · 268-271 °C(lit.)
끓는 점: 307.93 °C · 307.93°C (rough estimate)
밀도: 1.4787 · 1.4787 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 물에 약간 용해됨
산도 계수 (pKa): 1 · pK1:3.64 (25°C)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
수용성: 근소한
InChI: 1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: AJBWNNKDUMXZLM-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c1ccc(cc1)C(O)=O

화학적 성질

white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (87.2%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.