4-메틸-2-[4-(트리플루오로메틸)페닐]티아졸-5-카르복실산

4-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acid

HCID 2775663

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 144059-86-9
표준 SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O
InChIKey: DRFFZMPSUPHSJN-UHFFFAOYSA-N
분자식: C12H8F3NO2S
평균 분자량: 287.26 g/mol
단동위원소 질량: 287.02278416

이름 및 식별자

우선 이름: 4-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acid
IUPAC: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
현지명: 4-메틸-2-[4-(트리플루오로메틸)페닐]티아졸-5-카르복실산
영어명: 4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]THIAZOLE-5-CARBOXYLIC ACID
분자식: C12H8F3NO2S
분자량: 287.26

이름 및 동의어

144059-86-94-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolecarboxylic acid4-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acidRefChem:2941674-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylic acid4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylic acidMFCD000681054-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid2-(4-(Trifluoromethyl)phenyl)-4-methylthiazole-5-carboxylic acidMaybridge1_0088012-[4-(trifluoromethyl)phenyl]-4-methylthiazole-5-carboxylic acid

이름 더 보기

4-메틸-2-[4-(트리플루오로메틸)페닐]티아졸-5-카르복실산BUTTPARK 43\57-61TIMTEC-BB SBB0054434-methyl-2-[4-(trifluoromethyl)4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-Methyltrifluoromethylphenylthiazolecarboxylicacid4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-acid4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylic ...

DRFFZMPSUPHSJN-UHFFFAOYSA-N5-Thiazolecarboxylic acid, 4-methyl-2-[4-(trifluoromethyl)phenyl]-SCHEMBL981341orb1222697orb1302969HMS566I01DTXSID003796424-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic

데이터베이스 식별자

CAS: 144059-86-9
PubChem CID: 2775663
DTXSID: DTXSID00379642
EC Number: 671-952-8

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 78.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 2
무거운 원자 수: 19
형식 전하: 0
복잡도: 342

물리화학적 성질

녹는점: 237 °C · 237 °C
끓는 점: 413.2 · 413.2±55.0 °C(Predicted)
밀도: 1.438 · 1.438±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 2.26 · 2.26±0.37(Predicted)
색상: 흰색에서 황백색까지
InChI: 1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKey: DRFFZMPSUPHSJN-UHFFFAOYSA-N
SMILES: Cc1nc(sc1C(O)=O)-c2ccc(cc2)C(F)(F)F

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, P317, 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2934100090
risk_code: 20/21/22-36/37/38-25
hazard_code: Xi,T
safety_code: 22-36/37/39-37/39-26-45
위험 참고 사항: Irritant/Stench
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects