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

• ChemBase ID: 272077
• Molecular Formular: C12H14Cl2O
• Molecular Mass: 245.14496
• Monoisotopic Mass: 244.04217043
• SMILES: c1(c(CC(=O)CC(C)C)ccc(c1)Cl)Cl
• Canonical SMILES: CC(CC(=O)Cc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C12H14Cl2O/c1-8(2)5-11(15)6-9-3-4-10(13)7-12(9)14/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: IQHWIWHGDOAUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-4-methylpentan-2-one
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-4-methylpentan-2-one
• Synonyms: 1-(2,4-dichlorophenyl)-4-methylpentan-2-one

Database IDs

• MDL Number: MFCD11920578
• PubChem SID: 164327987
• PubChem CID: 39348531

CALCULATED PROPERTIES

• Acid pKa: 14.260119
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5808325
• LogD (pH = 7.4): 4.5808325
• Log P: 4.5808325
• Molar Refractivity: 64.3028 cm^3
• Polarizability: 25.191317 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 - 30°C
• Hydrophobicity(logP): 4.313

Product Information

• Purity: 95%