CAS 68867-17-4 1,3-Benzothiazole-5-carboxylic acid (HCID 2735460)

기본 정보

CAS: 68867-17-4
표준 SMILES: O=C(O)c1ccc2scnc2c1
InChIKey: RBIZQDIIVYJNRS-UHFFFAOYSA-N
분자식: C8H5NO2S
평균 분자량: 179.2 g/mol
단동위원소 질량: 179.0040994

이름 및 식별자

우선 이름: 1,3-Benzothiazole-5-carboxylic acid
IUPAC: 1,3-benzothiazole-5-carboxylic acid
현지명: 벤조티아졸-5-카르복실산
영어명: Benzothiazole-5-carboxylic acid
분자식: C8H5NO2S
분자량: 179.2

이름 및 동의어

1,3-benzothiazole-5-carboxylic acidRefChem:413865640-929-4Benzothiazole-5-carboxylic acid68867-17-4benzo[d]thiazole-5-carboxylic acid5-BENZOTHIAZOLECARBOXYLIC ACIDMFCD06796380F2191-0008Benzothiazole-5-carboxylicacidSCHEMBL261022SCHEMBL6364831

이름 더 보기

벤조티아졸-5-카르복실산5-Carboxy-1,3-benzothiazoleBenzothiazole-5-carboxylicaci5-Benzothiazolecarboxylicacid5-Benzothiazolecarboxylicacid(6CI,9CI)1,3-benzothiazole-5-carboxylic acid(SALTDATA: FREE)

1,3-Benzothiazole-5-carboxylicbenzothiazol-5-ylcarboxylic acidCHEMBL3596391SCHEMBL15902089SCHEMBL30917341DTXSID20370737SMSSF-0613892CS-D0851

데이터베이스 식별자

CAS: 68867-17-4
PubChem CID: 2735460
DTXSID: DTXSID20370737
ChEMBL: CHEMBL3596391
EC Number: 640-929-4
Nikkaji: J2.218.556J

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 78.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 197

물리화학적 성질

녹는점: 261 · 261-262 °C(Solv: water (7732-18-5))
끓는 점: 387.7 · 387.7±15.0 °C(Predicted)
밀도: 1.508 · 1.508±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 3.57 · 3.57±0.30(Predicted)
색상: 하얀색
InChI: InChI=1S/C8H5NO2S/c10-8(11)5-1-2-7-6(3-5)9-4-12-7/h1-4H,(H,10,11)
InChIKey: RBIZQDIIVYJNRS-UHFFFAOYSA-N
SMILES: S1C2=CC=C(C(O)=O)C=C2N=C1

화학적 성질

light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.