3-(4-Fluorobenzoyl)propyl chloride (HCID 19750)

이름 및 식별자

우선 이름: 3-(4-Fluorobenzoyl)propyl chloride
IUPAC: 4-chloro-1-(4-fluorophenyl)butan-1-one
현지명: 4-클로로-4'-플루오로부티로페논
영어명: 4-Chloro-4'-fluorobutyrophenone
분자식: C10H10ClFO
분자량: 200.64

이름 및 동의어

4-Chloro-4'-fluorobutyrophenone3874-54-23-(4-Fluorobenzoyl)propyl chloride1-Butanone, 4-chloro-1-(4-fluorophenyl)-4-Fluorobenzoylpropyl chloride4-Chloro-p-fluorobutyrophenone4'-Fluoro-4-chlorobutyrophenonep-Fluorobenzoylpropyl chloridep-Fluoro-4-chlorobutyrophenoneButyrophenone, 4-chloro-4'-fluoro-DTXSID30577293-Chloro-4'-fluorobutyrophenone

이름 더 보기

4-클로로-4'-플루오로부티로페논4-CHLORO-4-FLUOROBUTYROPHENONELUMAT-009JACS-3874-54-2AKOS BBS-00006481uorobutyrophenoneTIMTEC-BB SBB0035364-Chloro-4'-fluorobuHaloperidol Impurity 1Haloperidol Impurity 21

gamma-Chloro-p-fluorobutyrophenone3-(p-Fluorobenzoyl)propyl chloride3-Chloropropyl 4'-fluorophenyl ketone4-(p-Fluorophenyl)-4-oxobutyl chloride4-(4-Fluorophenyl)-4-oxobutyl chlorideFVL03C7JRRNSC 87082gamma-Chloro-p-fluorobutyrophene

데이터베이스 식별자

CAS: 3874-54-2
PubChem CID: 19750
DTXSID: DTXSID3057729
ChEMBL: CHEMBL3561872
UNII: FVL03C7JRR
EC Number: 223-395-3
Nikkaji: J31.093J

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 164

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Ketones, Halogenated

Physical DescriptionYellow liquid; mp = 5-6 deg C; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 5 · 5-6 °C
끓는 점: 130 · 130-132 °C (0.97513 mmHg)
밀도: 1.22 g/mL · 1.22 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.5255(lit.)
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(소량으로 용해), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 약간 황록색 투명함
수소이온지수(pH): 4.05 at · 4.05 at 23.1℃ and 10g/L
수용성: 0.38 g/L · 0.38g/L(20℃)
BRN: 608741 · 608741
InChI: 1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
InChIKey: HXAOUYGZEOZTJO-UHFFFAOYSA-N
SMILES: Fc1ccc(cc1)C(=O)CCCCl
LogP: 2.84 at · 2.84 at 30℃
NIST: 1 · 1-Butanone, 4-chloro-1-(4-fluorophenyl)-(3874-54-2)
EPA: 1 · 1-Butanone, 4-chloro-1-(4-fluorophenyl)- (3874-54-2)

화학적 성질

slightly yellow-greenish clear oil

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 11.1% (3 of 27) of reports.

Warning

H227 (37%): Combustible liquid [Warning Flammable liquids]

P203, P210, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 27 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 27-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16751

Hazards SummaryMay cause irritation; Harmful by ingestion; [Alfa Aesar MSDS] See alpha-Chloroacetophenone and 2-Bromo-3'-chloroacetophenone.

Hazard Classes and CategoriesFlam. Liq. 4 (37%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2914790090
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 24/25-36-26
위험 참고 사항: Irritant
Hazard Classifications: Aquatic Chronic 2Skin Sens. 1B
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing Information1-Butanone, 4-chloro-1-(4-fluorophenyl)-: ACTIVE

응용 분야 · 2건

용도4-Chloro-4''-fluorobutyrophenone (cas# 3874-54-2) is a compound useful in organic synthesis.

용도4-Chloro-4‘-fluorobutyrophenone is a pharmaceutical intermediate compound suitable for the production of antipsychotics and active pharmaceutical ingredients (APIs) for the treatment of depression.4-Chloro-4’-fluorobutyrophenone can be used as a synthesis of trifluprednis, azaperone, melperone, Melperone, Timiperone, Bromoperidol, Haloperidol, Benzoperidol, Droperidol, Fluanisone and other APIs as pharmaceutical intermediates.