CAS 40004-69-1 5-Thiazolecarboxylic acid, 2-methyl- (HCID 98845)

기본 정보

CAS: 40004-69-1
표준 SMILES: Cc1ncc(C(=O)O)s1
InChIKey: QCXCIYPOMMIBHO-UHFFFAOYSA-N
분자식: C5H5NO2S
평균 분자량: 143.17 g/mol
단동위원소 질량: 143.0040994

이름 및 식별자

우선 이름: 5-Thiazolecarboxylic acid, 2-methyl-
IUPAC: 2-methyl-1,3-thiazole-5-carboxylic acid
현지명: 2-메틸-1,3-티아졸-5-카르복실산
영어명: 2-methyl-1,3-thiazole-5-carboxylic acid
분자식: C5H5NO2S
분자량: 143.16

이름 및 동의어

2-methyl-1,3-thiazole-5-carboxylic acid2-Methyl-5-thiazolecarboxylic acid5-Thiazolecarboxylic acid, 2-methyl-RU 21933NSC 170606DTXSID10193073RefChem:537968DTXCID20115564691-372-940004-69-12-methylthiazole-5-carboxylic acidMFCD01760300

이름 더 보기

2-메틸-1,3-티아졸-5-카르복실산RU-219335-Carboxy-2-methyl-1,3-thiazole5-Thiazolecarboxylicacid, 2-Methyl-2-Methylthiazole-5-carboxylicAcid>2-methyl-1,3-thiazole-5-carboxylic acid2-methyl-1,3-thiazole-5-carboxylic acid(SALTDATA: FREE)

SCHEMBL186167CHEMBL247134BDBM50216552NSC170606M2626F8889-4992Q274565702-methyl-thiazole-5-carboxylic acid

데이터베이스 식별자

CAS: 40004-69-1
PubChem CID: 98845
DTXSID: DTXSID10193073
ChEMBL: CHEMBL247134
EC Number: 691-372-9
Nikkaji: J395.170G

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 78.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 128

물리화학적 성질

녹는점: 209 °C · 209 °C(Solv: water (7732-18-5))
끓는 점: 301.2 · 301.2±15.0 °C(Predicted)
밀도: 1.418 · 1.418±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.78 · 3.78±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
InChIKey: QCXCIYPOMMIBHO-UHFFFAOYSA-N
SMILES: S1C(C(O)=O)=CN=C1C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H303+H313+H333 (25%): May be harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P271, P280, P301+P317, P302+P317, P302+P352, P304+P317, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.