4-(3,4-dichlorophenyl)butan-2-one

• ChemBase ID: 268700
• Molecular Formular: C10H10Cl2O
• Molecular Mass: 217.0918
• Monoisotopic Mass: 216.0108703
• SMILES: c1(c(ccc(c1)CCC(=O)C)Cl)Cl
• Canonical SMILES: CC(=O)CCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H10Cl2O/c1-7(13)2-3-8-4-5-9(11)10(12)6-8/h4-6H,2-3H2,1H3
• InChIKey: RXNXKXOMYIFHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)butan-2-one
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)butan-2-one
• Synonyms: 4-(3,4-dichlorophenyl)butan-2-one

Database IDs

• MDL Number: MFCD09891026
• PubChem SID: 164324610
• PubChem CID: 24261383

CALCULATED PROPERTIES

• Acid pKa: 19.591534
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5932777
• LogD (pH = 7.4): 3.5932777
• Log P: 3.5932777
• Molar Refractivity: 55.1273 cm^3
• Polarizability: 21.547724 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%