2-chloro-1-(4-chlorophenyl)ethan-1-one

• ChemBase ID: 89401
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: O=C(c1ccc(cc1)Cl)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H6Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: FWDFNLVLIXAOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 2,4'-dichloroacetophenone
• Synonyms: 2-Chloro-1-(4-chlorophenyl)ethan-1-one; 2,4'-Dichloroacetophenone; 4-Chlorophenacyl chloride; 2,4′-Dichloroacetophenone; 4-Chlorophenacyl chloride; alpha,4-Dichloroacetophenone; 2,4'-Dichloroacetophenone; 2-Chloro-1-(4-chlorophenyl)ethanone; 2,4′-二氯苯乙酮; 2,4'-二氯苯乙酮

Database IDs

• CAS Number: 937-20-2
• EC Number: 213-323-9
• MDL Number: MFCD00018926
• Beilstein Number: 637861
• PubChem SID: 162076281; 24864417
• PubChem CID: 70298

CALCULATED PROPERTIES

• Acid pKa: 15.327627
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6722817
• LogD (pH = 7.4): 2.6722817
• Log P: 2.6722817
• Molar Refractivity: 46.0188 cm^3
• Polarizability: 17.797857 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.); 100-102°C; 99-103°C
• Boiling Point: 270 °C(lit.); 270°C; 270°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41-43
• Safety Statements: 24-26-37/39; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H318-H315-H317-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: ClC6H4COCH2Cl

DETAILS

Sigma Aldrich - 392006

Packaging
25, 100 g in glass bottle