3-Chloro-1-benzothiophene-2-carboxylic acid

HCID 307964CAS 21211-22-3

기본 정보

표준 SMILES: O=C(O)c1sc2ccccc2c1Cl
InChIKey: HJTMIYKPPPYDRJ-UHFFFAOYSA-N
분자식: C9H5ClO2S
평균 분자량: 212.65 g/mol
단동위원소 질량: 211.96987808

이름 및 식별자

우선 이름: 3-Chloro-1-benzothiophene-2-carboxylic acid
IUPAC: 3-chloro-1-benzothiophene-2-carboxylic acid
영어명: 3-Chlorobenzo[b]thiophene-2-carboxylic acid
분자식: C9H5ClO2S
분자량: 212.65

이름 및 동의어

3-Chloro-1-benzothiophene-2-carboxylic acidRefChem:499617626-897-43-Chlorobenzo[b]thiophene-2-carboxylic acid21211-22-33-Chloro-benzo[b]thiophene-2-carboxylic acidMFCD000145793-chlorobenzothiophene-2-carboxylic acid3-chloro-benzo[b]thiophene carboxylic acid3-Chlorobenzo(b)thiophene-2-carboxylic acidNSC206632SR-03000000694-1

이름 더 보기

AKOS B000001AKOS BBB/202AKOS AU36-M200ASISCHEM N48972BUTTPARK 30\06-07TIMTEC-BB SBB006950ART-CHEM-BB B0000013-CHLOROBENZO(B)THIOPHENE-2-CARBOXYLIC &3-chloro-2-benzothiophenecarboxylic acid

STK061928NSC 206632NSC-206632SY049564Benzo[b]thiophene-2-carboxylic acid, 3-chloro-3-CHLOROBENZO[B]THIOPHENE-2-CARBOXYLICACID3-Chloro-benzo[b]thiophene-2-carboxylicacidCBMicro_009255

데이터베이스 식별자

CAS: 21211-22-3
PubChem CID: 307964
DTXSID: DTXSID10308665
ChEMBL: CHEMBL1318391
EC Number: 626-897-4
Nikkaji: J267.198K

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 65.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 222

물리화학적 성질

녹는점: 268 · 268-272 °C(lit.)
끓는 점: 395.1 · 395.1±22.0 °C(Predicted)
밀도: 1.546 · 1.546±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 2.27 · 2.27±0.30(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 1425602 · 1425602
InChI: 1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
InChIKey: HJTMIYKPPPYDRJ-UHFFFAOYSA-N
SMILES: OC(=O)c1sc2ccccc2c1Cl

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (87%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (87%)

안전 데이터

wgk: 3
HS 번호: 29349990
risk_code: 22
hazard_code: Xn,Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-Chloro-benzo[b]thiophene-2-carboxylic acid may be used in the synthesis of the following:5-(3-chlorobenzo[b]thiophen-2-yl)-1,3,4-thiadiazol-2-ylamine via condensation with thiosemicarbazide in the presence of POCl32-benzo[b]thiophen-2-yl-6-methylbenzo[d][1;3]oxazi-4-one via reaction with 2-amino-5-methyl-benzoic acid in the presence of carbonyl diimidazole