1-(3,4-dichlorophenyl)butan-1-one

• ChemBase ID: 265796
• Molecular Formular: C10H10Cl2O
• Molecular Mass: 217.0918
• Monoisotopic Mass: 216.0108703
• SMILES: c1(cc(c(cc1)Cl)Cl)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H10Cl2O/c1-2-3-10(13)7-4-5-8(11)9(12)6-7/h4-6H,2-3H2,1H3
• InChIKey: GLWFMNWVTNHDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)butan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)butan-1-one
• Synonyms: 1-(3,4-dichlorophenyl)butan-1-one

Database IDs

• MDL Number: MFCD09264305
• PubChem SID: 164321706
• PubChem CID: 12947382

CALCULATED PROPERTIES

• Acid pKa: 17.182865
• 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: 21.534664 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.047

Product Information

• Purity: 95%