4-클로로-1-벤조티오펜-2-카복실산

4-Chlorobenzo(b)thiophene-2-carboxylic Acid

HCID 3854516

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 23967-57-9
표준 SMILES: O=C(O)c1cc2c(Cl)cccc2s1
InChIKey: IPAXPERGAMNMIJ-UHFFFAOYSA-N
분자식: C9H5ClO2S
평균 분자량: 212.65 g/mol
단동위원소 질량: 211.9698783

이름 및 식별자

우선 이름: 4-Chlorobenzo(b)thiophene-2-carboxylic Acid
IUPAC: 4-chloro-1-benzothiophene-2-carboxylic acid
현지명: 4-클로로-1-벤조티오펜-2-카복실산
영어명: 4-Chloro-1-benzothiophene-2-carboxylic acid
분자식: C9H5ClO2S
분자량: 212.65

이름 및 동의어

4-Chlorobenzo[b]thiophene-2-carboxylic acid4-Chlorobenzo(b)thiophene-2-carboxylic AcidRefChem:521946671-687-84-chloro-1-benzothiophene-2-carboxylic acid4-chlorobenzothiophene-2-carboxylic Acid4-chloro-benzo[b]thiophene-2-carboxylic acidMFCD06655155Benzo[b]thiophene-2-carboxylic acid, 4-chloro-2-carboxy-4-chlorobenzo[b]thiophene4-chlorobenzothiophene-2-carboxylate4-Chlorobenzo[b]thiophene-2-carboxylicacid

이름 더 보기

4-클로로-1-벤조티오펜-2-카복실산FMX14276-A3IFLAB-BB F2124-0584Brexpiprazole Impurity 284-chloro-1-benzothiophene-2-carboxylate4-chloro-2-benzothiophenecarboxylic acidN-?[N-?(N-?glycylglycyl)?glycyl]?-?5-?L-?β-?asparticacid-?8-?L-?lysine-Vasopressin

CS-0042145AN-584/43484538Brexpiprazole Impurity 194-CHLORO BENZO[B]THIOPHENE-2-CARBOXYLIC ACIDAM803569SCHEMBL699799SCHEMBL29485573IPAXPERGAMNMIJ-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 23967-57-9
PubChem CID: 3854516
EC Number: 671-687-8
Nikkaji: J2.971.586F

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: 220 · 220-223
끓는 점: 408.6 · 408.6±25.0 °C(Predicted)
밀도: 1.546 · 1.546±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 3.28 · 3.28±0.30(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 황백색까지
InChI: InChI=1S/C9H5ClO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey: IPAXPERGAMNMIJ-UHFFFAOYSA-N
SMILES: C12=CC=CC(Cl)=C1C=C(C(O)=O)S2

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.