4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester

HCID 2737210CAS 175277-03-9

기본 정보

표준 SMILES: CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: LPIXRQSYBTUXOQ-UHFFFAOYSA-N
분자식: C14H12F3NO2S
평균 분자량: 315.31 g/mol
단동위원소 질량: 315.05408428

이름 및 식별자

우선 이름: 4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester
IUPAC: ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
영어명: Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
분자식: C14H12F3NO2S
분자량: 315.31

이름 및 동의어

4-methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl esterRefChem:525066671-921-9175277-03-9ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylateethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylateethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylateMFCD000681044-Methyl-2-(4-trifluoromethylphenyl)thiazole-5-carboxylic Acid Ethyl Ester5-thiazolecarboxylic acid, 4-methyl-2-[4-(trifluoromethyl)phenyl]-, ethyl esterEthyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-thiazole-5-carboxylateF11451

이름 더 보기

BUTTPARK 43\57-60Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-Thiazolecarboxylicacid,4-Methyl-2-[4-(TrifluEthylmethyltrifluoromethylphenylthiazolecarboxylateEthyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carbo...Ethyl 2-[4-(trifluoromethyl)phenyl]-4-methyl thiazole-5-carboxylateEthyl4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate97%Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate 97%

1W-0211Ethyl 4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate;ethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)-1,3-thiazole-5-carboxylateAMY1625A3887SCHEMBL2886858DTXSID10371915ethyl4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylate

데이터베이스 식별자

CAS: 175277-03-9
PubChem CID: 2737210
DTXSID: DTXSID10371915
EC Number: 671-921-9
Nikkaji: J2.566.164H

물성

구조 계산 물성

XLogP: 4.5
극성 표면적: 67.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 4
무거운 원자 수: 21
형식 전하: 0
복잡도: 370

물리화학적 성질

녹는점: 87 °C · 87 °C
끓는 점: 374.6 · 374.6±52.0 °C(Predicted)
밀도: 1.305 · 1.305±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 0.48 · 0.48±0.10(Predicted)
색상: 라이트 그레이
InChI: InChI=1S/C14H12F3NO2S/c1-3-20-13(19)11-8(2)18-12(21-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3
InChIKey: LPIXRQSYBTUXOQ-UHFFFAOYSA-N
SMILES: S1C(C(OCC)=O)=C(C)N=C1C1=CC=C(C(F)(F)F)C=C1

화학적 성질

Light Brown Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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