1-(2,4-dichlorophenyl)butan-1-one

• ChemBase ID: 88288
• Molecular Formular: C10H10Cl2O
• Molecular Mass: 217.0918
• Monoisotopic Mass: 216.0108703
• SMILES: O=C(c1ccc(cc1Cl)Cl)CCC
• Canonical SMILES: CCCC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H10Cl2O/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h4-6H,2-3H2,1H3
• InChIKey: FXCJYMLJTUZGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)butan-1-one
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)butan-1-one
• Synonyms: 1-(2,4-Dichlorophenyl)butan-1-one; 2',4'-Dichlorobutyrophenone; 1-(2,4-dichlorophenyl)butan-1-one

Database IDs

• CAS Number: 66353-47-7
• MDL Number: MFCD09028060
• PubChem SID: 162075265
• PubChem CID: 13175617

CALCULATED PROPERTIES

• Acid pKa: 16.80496
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.884087
• LogD (pH = 7.4): 3.884087
• Log P: 3.884087
• Molar Refractivity: 55.2983 cm^3
• Polarizability: 21.521528 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.907

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%