2-브로모-4-티아졸카르복실산

2-Bromo-1,3-thiazole-4-carboxylic acid

HCID 2763209CAS 5198-88-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1csc(Br)n1
InChIKey: BEGREHRAUWCAHV-UHFFFAOYSA-N
분자식: C4H2BrNO2S
평균 분자량: 208.04 g/mol
단동위원소 질량: 206.8989614

이름 및 식별자

우선 이름: 2-Bromo-1,3-thiazole-4-carboxylic acid
IUPAC: 2-bromo-1,3-thiazole-4-carboxylic acid
현지명: 2-브로모-4-티아졸카르복실산
영어명: 2-Bromo-4-thiazolecarboxylic acid
분자식: C4H2BrNO2S
분자량: 208.03

이름 및 동의어

2-bromo-1,3-thiazole-4-carboxylic AcidRefChem:465812672-918-55198-88-92-Bromo-4-thiazolecarboxylic acid2-BROMOTHIAZOLE-4-CARBOXYLIC ACIDMFCD041157292-Bromo-thiazole-4-carboxylic acid4-THIAZOLECARBOXYLIC ACID, 2-BROMO-2-bromothiazole-4-carboxylicacid2-bromo-4-carboxythiazoleSCHEMBL252582

이름 더 보기

2-브로모-4-티아졸카르복실산2-Bromo-4-carboxy-1,3-thiazole2-BROMO-1,3-THIAZOLE-4-CARBOXYLATE2-Bromothiazole-4-carboxylic Acid >2-BROMO-1,3-THIAZOLE-4-CARBOXYLIC ACID2-Bromo-1,3-thiazole-4-carboxylic acid 97%JR-14086, 2-Bromothiazole-4-carboxylic acid, 97%

CHEMBL51876382-bromothiazole-4carboxylic acidDTXSID20376810BEGREHRAUWCAHV-UHFFFAOYSA-NALBB-026644BBL010836SBB053103AKOS005255282

데이터베이스 식별자

CAS: 5198-88-9
PubChem CID: 2763209
DTXSID: DTXSID20376810
ChEMBL: CHEMBL5187638
EC Number: 672-918-5

물성

구조 계산 물성

XLogP: 1.8
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: 132

물리화학적 성질

녹는점: 212 · 212-214
끓는 점: 350 · 350.0±15.0 °C(Predicted)
밀도: 2.062 · 2.062±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.13 · 3.13±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C4H2BrNO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
InChIKey: BEGREHRAUWCAHV-UHFFFAOYSA-N
SMILES: S1C=C(C(O)=O)N=C1Br

화학적 성질

Pale yellow crystals

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, 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 8 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.