CAS 937-20-2 2,4'-Dichloroacetophenone (HCID 70298)

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Basic information

CAS: 937-20-2
Standard SMILES: O=C(CCl)c1ccc(Cl)cc1
InChIKey: FWDFNLVLIXAOMX-UHFFFAOYSA-N
Molecular formula: C8H6Cl2O
Average molar mass: 189.04 g/mol
Monoisotopic mass: 187.97957017

Names & identifiers

Preferred name: 2,4'-Dichloroacetophenone
IUPAC: 2-chloro-1-(4-chlorophenyl)ethanone
English name: 2,4'-Dichloroacetophenone
Molecular formula: C8H6Cl2O
Molecular weight: 189.04

Names & synonyms

2,4'-Dichloroacetophenone937-20-22-chloro-1-(4-chlorophenyl)ethanone4-Chlorophenacyl chlorideEthanone, 2-chloro-1-(4-chlorophenyl)-p-Chlorophenacyl chlorideZXE9VA3E38.alpha.-Chloro-p-chloroacetophenoneDTXSID50239540EINECS 213-323-9NSC-41669NSC 41669

Show more names

2,4-chlorobenzophenoneà,4-dichloroacetophenone2,4'-Dichloroacetopheone4',α-Dichloroacetophenoneα,4'-Dichloroacetophenone4-CHLOROAPHENACYL CHLORIDE4-Chlorophenylacyl chloride2-Chloro-4Chloroacetophenone

CHLOROMETHYL 4-CHLOROPHENYL KETONE1-(4-CHLOROPHENYL)-2-CHLOROETHANONERefChem:442658alpha-Chloro-p-chloroacetophenoneDTXCID00162031213-323-9InChI=1/C8H6Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2-chloro-1-(4-chlorophenyl)ethan-1-one

Database identifiers

CAS: 937-20-2
PubChem CID: 70298
DTXSID: DTXSID50239540
ChEMBL: CHEMBL143090
UNII: ZXE9VA3E38
EC Number: 213-323-9
Nikkaji: J265.443A

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 100 · 100-102 °C(lit.)
Boiling point: 270 °C · 270 °C(lit.)
Density: 1.2979 · 1.2979 (rough estimate)
refractive index: 1.564 · 1.5640 (estimate)
Flash point: 270 °C · 270°C
storage temp.: 2 · Storage temp. 2-8°C
form: powder to crystal
color: White to Almost white
BRN: 637861 · 637861
InChI: InChI=1S/C8H6Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKey: FWDFNLVLIXAOMX-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(Cl)C=C1)CCl

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3335
hs_code: 29147000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Aquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses2,4′-Dichloroacetophenone (4-chlorophenacyl chloride) may be used in the synthesis of chiral chlorohydrin by asymmetric reduction., It may be used as an alkylating agent in the Williamson reaction of 7-hydroxycoumarins to form substituted oxoethers.

General Description2,4′-Dichloroacetophenone is a substituted α-chloro aromatic ketone.2 Its 35/37Cl WURST-QCPMG NMR spectra has been investigated.