CAS 456-04-2 2-Chloro-4'-fluoroacetophenone (HCID 120248)

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Basic information

CAS: 456-04-2
Standard SMILES: O=C(CCl)c1ccc(F)cc1
InChIKey: UJZWJOQRSMOFMA-UHFFFAOYSA-N
Molecular formula: C8H6ClFO
Average molar mass: 172.58 g/mol
Monoisotopic mass: 172.00912071

Overview

structure given in first source

Names & identifiers

Preferred name: 2-Chloro-4'-fluoroacetophenone
IUPAC: 2-chloro-1-(4-fluorophenyl)ethanone
English name: 2-Chloro-4'-fluoroacetophenone
Molecular formula: C8H6ClFO
Molecular weight: 172.58

Names & synonyms

2-Chloro-4'-fluoroacetophenone456-04-22-Chloro-1-(4-fluorophenyl)ethanonep-Fluorophenacyl chlorideEthanone, 2-chloro-1-(4-fluorophenyl)-alpha-Chloro-4-fluoroacetophenoneAcetophenone, 2-chloro-4'-fluoro-2-Cl-4'-F-acetophenoneAW8FP5M4P2DTXSID70196560RefChem:86205DTXCID10119051

Show more names

AKOS BBS-000040732-Chloro-4'-fluoroacLABOTEST-BB LT00233195FluorophenacylchlorideTicagrelor Impurity 2854-Fluorchloracetophenonep-Fluorophenacylchloride2-chloro-4-fluorophenoneFLUVASTATIN INTERMEDIATES

207-256-44-Fluorophenacyl chlorideMFCD00011652alpha-Chloro-p-fluoroacetophenone2-chloro-1-(4-fluorophenyl)ethan-1-one2'-chloro-4-fluoroacetophenone4-fluorophenacylchlorideCHEMBL105037

Database identifiers

CAS: 456-04-2

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 141

Physicochemical properties

Melting point: 47 · 47-50 °C(lit.)
Boiling point: 247 °C · 247°C
Density: 1.2752 · 1.2752 (estimate)
vapor pressure: 1.9 Pa · 1.9Pa at 27.1℃
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
form: Flakes or Platelets
color: Light yellow to yellow-beige
Water Solubility: Insoluble in water.
Sensitive: Lachrymatory
BRN: 637860 · 637860
InChI: InChI=1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKey: UJZWJOQRSMOFMA-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(F)C=C1)CCl
CAS DataBase Reference: 456 · 456-04-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (70.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 157 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 25-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/1946

Hazard Classes and CategoriesAcute Tox. 3 (70.1%)

Safety data

F: 9-19
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: AM6550000
ridadr: UN 3261 8/PG 2
hs_code: 29147000
risk_code: 36/37/38-34-23/25-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C,T
hazard_note: Corrosive/Lachrymatory
safety_code: 26-28-45-36/37/39-27
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials

Chemistry & industry

Applications

Uses1-methyl-2-(4-methylthio)phenyl-4-(4-fluoro)phenylimidazole which was synthesized by condensing N-methyl-4-(methylthio)benzamidine with 2-chloro-4-fluoroacetophenone.

General Description2-Chloro-4′-fluoroacetophenone on condensation with N-methyl-4-(methylthio)benzamidine yields 1-methyl-2-(4-methylthio)phenyl-4-(4-fluoro)phenylimidazole.