2-Chloro-4'-fluoropropiophenone

HCID 67672CAS 347-93-3

기본 정보

표준 SMILES: O=C(CCCl)c1ccc(F)cc1
InChIKey: AAHQPLJUSLMHHR-UHFFFAOYSA-N
분자식: C9H8ClFO
평균 분자량: 186.61 g/mol
단동위원소 질량: 186.02477078

이름 및 식별자

우선 이름: 2-Chloro-4'-fluoropropiophenone
IUPAC: 3-chloro-1-(4-fluorophenyl)propan-1-one
영어명: 3-CHLORO-4'-FLUOROPROPIOPHENONE
분자식: C9H8ClFO
분자량: 186.61

이름 및 동의어

EINECS 206-475-2DTXSID00188251NSC 36072RefChem:468754DTXCID30110742206-475-22-Chloro-4'-fluoropropiophenone3-Chloro-4'-fluoropropiophenone347-93-33-chloro-1-(4-fluorophenyl)propan-1-one3-Chloro-1-(4-fluorophenyl)-1-propanone1-Propanone, 3-chloro-1-(4-fluorophenyl)-

이름 더 보기

AKOS BBS-00006444Haloperidol Impurity 373-Chloro-4'-fluoropropiophenp-Fluoro-β-chloropropiophenone4'-Fluoro-β-chloropropiophenone4'-Fluoro-3-chloropropiophenoneP-FLUORO-BETA-CHLOROPROPIOPHENONE

MFCD00000991AAHQPLJUSLMHHR-UHFFFAOYSA-beta-Chloro-4-fluoropropiophenoneNSC-360723-Chloro-4'-fluoropropiophenone, 98%DS-149523-chloro-1-(4-fluorophenyl)-propan-1-oneCS-0031428

데이터베이스 식별자

CAS: 347-93-3
PubChem CID: 67672
DTXSID: DTXSID00188251
UNII: BJ89JG2S37
EC Number: 206-475-2
Nikkaji: J193.805C

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 153

물리화학적 성질

녹는점: 47 · 47-49 °C(lit.)
끓는 점: 100 · 100-103°C 3mm
밀도: 1.2298 · 1.2298 (estimate)
인화점: 198 °F · 198 °F
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
색상: 흰색에서 노란색, 주황색으로
BRN: 1866785 · 1866785
InChI: InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
InChIKey: AAHQPLJUSLMHHR-UHFFFAOYSA-N
SMILES: C(C1=CC=C(F)C=C1)(=O)CCCl

화학적 성질

LIGHT BROWN TO ORANGE-BROWN CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (88.6%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

안전 데이터

wgk: 3
ridadr: UN 1325 4.1/PG 2
HS 번호: 29147000
risk_code: 36/37/38-52/53-22
hazard_code: Xi,Xn
safety_code: 37/39-26-61
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Chloro-4''-fluoropropiophenone can be used as transglutaminase-induced abnormal protein crosslinking inhibitors to prevent and/or use as an therapeutic agent for transglutaminase-related disease.