1-Benzothiophene-3-carbaldehyde

HCID 227328CAS 5381-20-4

기본 정보

표준 SMILES: O=Cc1csc2ccccc12
InChIKey: WDJLPQCBTBZTRH-UHFFFAOYSA-N
분자식: C9H6OS
평균 분자량: 162.21 g/mol
단동위원소 질량: 162.01393581

이름 및 식별자

우선 이름: 1-Benzothiophene-3-carbaldehyde
IUPAC: 1-benzothiophene-3-carbaldehyde
영어명: 1-Benzothiophene-3-carbaldehyde
분자식: C9H6OS
분자량: 162.21

이름 및 동의어

5381-20-41-benzothiophene-3-carbaldehydeBenzo[b]thiophene-3-carboxaldehydeBenzo(b)thiophene-3-carboxaldehydeDTXSID70280832RefChem:74954DTXCID30231986611-051-9benzo[b]thiophene-3-carbaldehydeThianaphthene-3-carboxaldehydebenzothiophene-3-carbaldehyde3-Formylbenzo[b]thiophene

이름 더 보기

KML-47BUTTPARK 154\50-70RARECHEM AM LA 00061-Benzothiophene-3-cBENZOTHIOPHENE-3-CARBOXALDEHYBenzo[B]Thiophene-3-Carboxalde

MFCD0005237688C6MH2ME33-formylbenzothiopheneNSC18872NSC-18872UNII-88C6MH2ME3benzo[b]thiophene-3-aldehydeSCHEMBL40953

데이터베이스 식별자

CAS: 5381-20-4
PubChem CID: 227328
DTXSID: DTXSID70280832
ChEMBL: CHEMBL596015
UNII: 88C6MH2ME3
EC Number: 611-051-9
Nikkaji: J265.545D

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 45.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 158

물리화학적 성질

녹는점: 53 · 53-57 °C (lit.)
끓는 점: 166 °C/20 · 166 °C/20 mmHg (lit.)
밀도: 1.2123 · 1.2123 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
인화점: 230 °F · >230 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: powder to crystal
색상: White to Orange to Green
InChI: 1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
InChIKey: WDJLPQCBTBZTRH-UHFFFAOYSA-N
SMILES: O=Cc1csc2ccccc12

화학적 성질

Yellow to brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

wgk: 3
HS 번호: 29349990
hazard_code: Xi
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Thianaphthene-3-carboxaldehyde (Benzo[b]thiophene-3-carboxaldehyde) may be used as a starting material in the multi-step synthesis of anthra[2,3-b:7,6-b′]bis[1benzothiophenes (ABBTs). It may be used in the synthesis of :6-(N,N-dimethylamino)-2-(benzo[b]thiophen-3-yl)quinazolin-4-one6-(pyrrolidin-1-yl)-2-(benzo[b]thiophen-3-yl)quinazolin-4-one(Z)-2-(benzo-[b]-thio-phen-3-yl-methyl-ene)-1-aza-bi-cyclo-[2.2.2]-octan-3-one

일반 설명Thianaphthene-3-carboxaldehyde, also known as benzo[b]thiophene-3-carboxaldehyde, can be synthesized from 3-methyl-benzo[b]thiophene. It undergoes phosphine-free palladium coupling with aryl halides to form 2-arylbenzo[b]thiophenes.