4-Chlor-4'-fluorbutyrophenon

3-(4-Fluorobenzoyl)propyl chloride

HCID 19750CAS 3874-54-2

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Grundinformationen

Standard-SMILES: O=C(CCCCl)c1ccc(F)cc1
InChIKey: HXAOUYGZEOZTJO-UHFFFAOYSA-N
Summenformel: C10H10ClFO
Durchschnittliche Molmasse: 200,64 g/mol
Monoisotopische Masse: 200,04042084

Namen und Bezeichner

Bevorzugter Name: 3-(4-Fluorobenzoyl)propyl chloride
IUPAC: 4-chloro-1-(4-fluorophenyl)butan-1-one
Lokaler Name: 4-Chlor-4'-fluorbutyrophenon
Englischer Name: 4-Chloro-4'-fluorobutyrophenone
Summenformel: C10H10ClFO
Molmasse: 200.64

Namen und Synonyme

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

Weitere Namen anzeigen

4-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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 164

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aromatic Ketones, Halogenated

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

Physikochemische Eigenschaften

Schmelzpunkt: 5 · 5-6 °C
Siedepunkt: 130 · 130-132 °C (0.97513 mmHg)
Dichte: 1.22 g/mL · 1.22 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.5255(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Slightly yellow-greenish clear
PH: 4.05 at · 4.05 at 23.1℃ and 10g/L
Wasserlöslichkeit: 0.38 g/L · 0.38 g/L (20 ºC)
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℃
CAS Datenbank: 3874 · 3874-54-2(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Butanone, 4-chloro-1-(4-fluorophenyl)-(3874-54-2)
EPA chemische Informationen: 1 · 1-Butanone, 4-chloro-1-(4-fluorophenyl)- (3874-54-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2914790090
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 24/25-36-26
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Aquatic Chronic 2Skin Sens. 1B

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen · 2 Einträge

Verwenden4-Chloro-4''-fluorobutyrophenone (cas# 3874-54-2) is a compound useful in organic synthesis.

Verwenden4-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.