2-chloro-1-(3,4-dichlorophenyl)ethan-1-one

• ChemBase ID: 229412
• Molecular Formular: C8H5Cl3O
• Molecular Mass: 223.4837
• Monoisotopic Mass: 221.94059782
• SMILES: c1(cc(c(cc1)Cl)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H5Cl3O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
• InChIKey: BYTZWANJVUAPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,4-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,4-dichlorophenyl)ethanone
• Synonyms: 3,4-Dichlorophenacyl chloride; 2,3',4'-Trichloroacetophenone; 2-Chloro-1-(3,4-dichloro-phenyl)-ethanone; 2-Chloro-1-(3,4-dichlorophenyl)ethanone; 2,3',4'-三氯苯乙酮

Database IDs

• CAS Number: 42981-08-8
• MDL Number: MFCD03970382
• PubChem SID: 164285322
• PubChem CID: 316188

CALCULATED PROPERTIES

• Acid pKa: 15.216484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2763264
• LogD (pH = 7.4): 3.2763264
• Log P: 3.2763264
• Molar Refractivity: 50.8236 cm^3
• Polarizability: 19.77218 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C; 43-45°C
• Boiling Point: 171-173°C/15mm
• Hydrophobicity(logP): 3.102

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 95+%