CAS 41731-52-6 Ethyl 2-chlorothiazole-4-carboxylate (HCID 13106141)

기본 정보

CAS: 41731-52-6
표준 SMILES: CCOC(=O)c1csc(Cl)n1
InChIKey: GILVNZWYCBUGMT-UHFFFAOYSA-N
분자식: C6H6ClNO2S
평균 분자량: 191.64 g/mol
단동위원소 질량: 190.98077711

이름 및 식별자

우선 이름: Ethyl 2-chlorothiazole-4-carboxylate
IUPAC: ethyl 2-chloro-1,3-thiazole-4-carboxylate
현지명: 에틸2-클로로-1,3-티아졸-4-카르복실레이트
영어명: Ethyl 2-chloro-1,3-thiazole-4-carboxylate
분자식: C6H6ClNO2S
분자량: 191.64

이름 및 동의어

ethyl 2-chlorothiazole-4-carboxylateRefChem:594303869-792-041731-52-6ethyl 2-chloro-1,3-thiazole-4-carboxylateethyl 2-chloro-4-thiazolecarboxylateMFCD11045348ethyl2-chlorothiazole-4-carboxylate2-CHLOROTHIAZOLE-4-CARBOXYLIC ACID ETHYL ESTERDTXSID00518291SY0399492-Chloro-thiazole-4-carboxylic acid ethyl ester

이름 더 보기

에틸2-클로로-1,3-티아졸-4-카르복실레이트2-Chloro-4-(ethoxycarbonyl)-1,3-thiazole2-chloro-4-Thiazolecarboxylic acid ethyl ester2-Chloro-thiazole-4-carboxylic acid Methyl ester4-Thiazolecarboxylic acid, 2-chloro-, ethyl ester

AU-004/43508297BCP26280A6867FT-0750827SCHEMBL691101GILVNZWYCBUGMT-UHFFFAOYSA-Nethyl 2-chloro-4thiazolecarboxylateethyl-2-chloro-4-thiazolecarboxylate

데이터베이스 식별자

CAS: 41731-52-6
PubChem CID: 13106141
DTXSID: DTXSID00518291
EC Number: 869-792-0

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 67.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 156

물리화학적 성질

끓는 점: 283.9 ℃ · 283.9℃
밀도: 1.383 · 1.383
인화점: 125.5 ℃ · 125.5℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -1.5 · -1.50±0.10(Predicted)
InChI: InChI=1S/C6H6ClNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
InChIKey: GILVNZWYCBUGMT-UHFFFAOYSA-N
SMILES: S1C=C(C(OCC)=O)N=C1Cl

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