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

• ChemBase ID: 265899
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C(=O)(CC(=O)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)CC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C10H9ClO2/c1-7(12)5-10(13)8-3-2-4-9(11)6-8/h2-4,6H,5H2,1H3
• InChIKey: NAVKHJDRCGTULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07772929
• PubChem SID: 164321809
• PubChem CID: 15256966

CALCULATED PROPERTIES

• Acid pKa: 8.82618
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3565872
• LogD (pH = 7.4): 2.3408222
• Log P: 2.356792
• Molar Refractivity: 51.1608 cm^3
• Polarizability: 19.702078 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.876

Product Information

• Purity: 95%