1-(4-chlorophenyl)butane-1,3-dione

• ChemBase ID: 76132
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: Clc1ccc(cc1)C(=O)CC(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CC(=O)C
• InChI: InChI=1S/C10H9ClO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
• InChIKey: TVWDRSJRFMTIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)butane-1,3-dione
• IUPAC Traditional name: 1-(4-chlorophenyl)butane-1,3-dione
• Synonyms: 1-(4-chlorophenyl)butane-1,3-dione; 1-(4-Chlorophenyl)butane-1,3-dione; 4'-Chloro-3-oxobutyrophenone; 4-Chlorobenzoylacetone

Database IDs

• CAS Number: 6302-55-2
• MDL Number: MFCD00463137
• PubChem SID: 162041047
• PubChem CID: 238083

CALCULATED PROPERTIES

• Acid pKa: 8.891487
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3566158
• LogD (pH = 7.4): 2.3430169
• Log P: 2.356792
• Molar Refractivity: 51.1608 cm^3
• Polarizability: 19.704556 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.876

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%