3-Methanesulfonyl-5-(trifluoromethyl)benzoic acid

HCID 21544516

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 53985-43-6
표준 SMILES: CS(=O)(=O)c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIKey: NXGFECHNVOBBHS-UHFFFAOYSA-N
분자식: C9H7F3O4S
평균 분자량: 268.21 g/mol

이름 및 식별자

우선 이름: 3-Methanesulfonyl-5-(trifluoromethyl)benzoic acid
IUPAC: 3-methylsulfonyl-5-(trifluoromethyl)benzoic acid
영어명: 3-methanesulfonyl-5-(trifluoromethyl)benzoic acid
분자식: C9H7F3O4S
분자량: 268.21

이름 및 동의어

53985-43-63-methanesulfonyl-5-(trifluoromethyl)benzoic acidRefChem:502977862-524-33-(methylsulfonyl)-5-(trifluoromethyl)benzoic acid3-methanesulfonyl-5-trifluoromethylbenzoic acid3-Methanesulfonyl-5-trifluoromethylbenzoic ac idSCHEMBL12097304SCHEMBL30738524MFCD27925102AKOS040766267DB-218102

이름 더 보기

Benzoic acid, 3-(methylsulfonyl)-5-(trifluoromethyl)-

3-methanesulfonyl-5-trifiuoromethyl-benzoic acid3-methanesulfonyl-5-trifluoromethyl-benzoic acid3-methylsulfonyl-5-(trifluoromethyl)benzoic acidEN300-142651783-(methylsulfonyl)-5-(trifluoromethyl)-benzoic acidF3409-1297Z1916856342

데이터베이스 식별자

CAS: 53985-43-6
PubChem CID: 21544516
EC Number: 862-524-3

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 79.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 395

물리화학적 성질

끓는 점: 436.6 · 436.6±45.0 °C(Predicted)
밀도: 1.513 · 1.513±0.06 g/cm3(Predicted)
산도 계수 (pKa): 3.17 · 3.17±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.