2-Acetyl-5-chlorothiophene

HCID 80572CAS 6310-09-4

기본 정보

표준 SMILES: CC(=O)c1ccc(Cl)s1
InChIKey: HTZGPEHWQCRXGZ-UHFFFAOYSA-N
분자식: C6H5ClOS
평균 분자량: 160.62 g/mol
단동위원소 질량: 159.97496346

이름 및 식별자

우선 이름: 2-Acetyl-5-chlorothiophene
IUPAC: 1-(5-chlorothiophen-2-yl)ethanone
영어명: 2-Acetyl-5-chlorothiophene
분자식: C6H5ClOS
분자량: 160.62

이름 및 동의어

2-Acetyl-5-chlorothiophene6310-09-41-(5-Chloro-2-thienyl)ethanone5-Chloro-2-acetylthiophene5-Chloro-2-thienyl methyl ketone2-Chloro-5-acetylthiopheneKetone, 5-chloro-2-thienyl methylAI3-15902EINECS 228-630-3BRN 0113936DTXSID702124365-17-09-00391 (Beilstein Handbook Reference)

이름 더 보기

ba11044BA 11044AKOS 932962-Acetyl-5-chlorothi2-Acetyl-5-chlorthiophenRivaroxaban Impurity 1245-chlor-2-acetylthiophen5-chloro-2-acetylthiophen

RefChem:84979DTXCID70134927HTZGPEHWQCRXGZ-UHFFFAOYSA-NInChI=1/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H1-(5-chlorothiophen-2-yl)ethanoneEthanone, 1-(5-chloro-2-thienyl)-5-Chlor-2-acetyl thiophen1-(5-chlorothiophen-2-yl)ethan-1-one

데이터베이스 식별자

CAS: 6310-09-4
PubChem CID: 80572
DTXSID: DTXSID70212436
UNII: HSG32J5KRT
EC Number: 228-630-3
Nikkaji: J96.779C

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: 9
형식 전하: 0
복잡도: 126

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 46 · 46-49 °C (lit.)
끓는 점: 117 · 117-118 °C/17 mmHg (lit.)
밀도: 1.324 · 1.3240 (estimate)
인화점: 227 °F · 227 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 결정 또는 결정성 분말
색상: 흰색에서 밝은 노란색
BRN: 113936 · 113936
InChI: InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey: HTZGPEHWQCRXGZ-UHFFFAOYSA-N
SMILES: C(=O)(C1SC(Cl)=CC=1)C

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H300 (33.3%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 21-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22747

Hazard Classes and CategoriesAcute Tox. 2 (33.3%)

안전 데이터

wgk: 3
rtecs: OB1745000
ridadr: UN2811
HS 번호: 29349990
risk_code: 20/21/22
safety_code: 24/25-36/37
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야 · 1건

용도2-Acetyl-5-chlorothiophene serves as a precursor for synthesizing thiophene chalcones via Claisen-Schmidt condensation with heterocyclic or aromatic aldehydes, such as benzaldehyde, 4-chlorobenzaldehyde, and 2,4-dimethoxybenzaldehyde, in the presence of sodium hydroxide[6-8].