1-(2-chlorophenyl)butane-1,3-dione

• ChemBase ID: 263754
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C(=O)(c1c(Cl)cccc1)CC(=O)C
• Canonical SMILES: CC(=O)CC(=O)c1ccccc1Cl
• InChI: InChI=1S/C10H9ClO2/c1-7(12)6-10(13)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3
• InChIKey: CYPYOGOPKDBEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)butane-1,3-dione
• IUPAC Traditional name: 1-(2-chlorophenyl)butane-1,3-dione
• Synonyms: 1-(2-chlorophenyl)butane-1,3-dione

Database IDs

• MDL Number: MFCD07772928
• PubChem SID: 164319664
• PubChem CID: 14987993

CALCULATED PROPERTIES

• Acid pKa: 7.8748884
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3549652
• LogD (pH = 7.4): 2.2313893
• Log P: 2.356792
• Molar Refractivity: 51.1608 cm^3
• Polarizability: 19.71644 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%