Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)-

HCID 11085762CAS 142994-05-6

기본 정보

표준 SMILES: CSc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: VAFHTUOXGAZOQY-UHFFFAOYSA-N
분자식: C9H7F3O2S
평균 분자량: 236.21 g/mol
단동위원소 질량: 236.01188512

이름 및 식별자

우선 이름: Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)-
IUPAC: 2-methylsulfanyl-4-(trifluoromethyl)benzoic acid
영어명: 2-Methylthio-4-trifluoromethylbenzoic acid
분자식: C9H7F3O2S
분자량: 236.21

이름 및 동의어

142994-05-62-(methylthio)-4-(trifluoromethyl)benzoic acidBenzoic acid, 2-(methylthio)-4-(trifluoromethyl)-DTXSID70888978RefChem:565460DTXCID9010282482-methylsulfanyl-4-(trifluoromethyl)benzoic Acid2-methylthio-4-trifluoromethylbenzoic acidMFCD224892082-(METHYLSULFANYL)-4-(TRIFLUOROMETHYL)BENZOIC ACID2-METHYLTHIO-4-TRIFLUOROMETHYLBENZOICACID2-(methylsulphenyl)-4-trifluoromethylbenzoic acid

이름 더 보기

SCHEMBL427104BS-481252-methylthio 4-trifluoromethylbenzoic acidDB-2175032-Methylsulfanyl-4-trifluoromethybenzoic acidNS001341522-Methylsulfanyl-4-trifluoromethylbenzoic acid2-methylsulfanyl-4-trifluoromethyl-benzoic acid

데이터베이스 식별자

CAS: 142994-05-6
PubChem CID: 11085762
DTXSID: DTXSID70888978
EC Number: 642-971-9

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 62.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 242

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physical DescriptionLiquid

물리화학적 성질

끓는 점: 284.6 · 284.6±40.0 °C(Predicted)
밀도: 1.44 · 1.44±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
산도 계수 (pKa): 3.16 · 3.16±0.10(Predicted)
EPA: 2 · Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)- (142994-05-6)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, 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.

유해성 정보

Regulatory Information · 2건

Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-(methylthio)-4-(trifluoromethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (100%)