5-(2-chloro-6-fluorophenyl)cyclohexane-1,3-dione

• ChemBase ID: 94491
• Molecular Formular: C12H10ClFO2
• Molecular Mass: 240.6580032
• Monoisotopic Mass: 240.03533546
• SMILES: Fc1c(c(ccc1)Cl)C1CC(=O)CC(=O)C1
• Canonical SMILES: O=C1CC(=O)CC(C1)c1c(F)cccc1Cl
• InChI: InChI=1S/C12H10ClFO2/c13-10-2-1-3-11(14)12(10)7-4-8(15)6-9(16)5-7/h1-3,7H,4-6H2
• InChIKey: RDLKECGYLPSQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-6-fluorophenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(2-chloro-6-fluorophenyl)cyclohexane-1,3-dione
• Synonyms: 5-(2-Chloro-6-fluorophenyl)cyclohexane-1,3-dione, tech

Database IDs

• CAS Number: 175136-88-6
• MDL Number: MFCD00111710
• PubChem SID: 162081145
• PubChem CID: 2736571

CALCULATED PROPERTIES

• Acid pKa: 3.3805497
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9016406
• LogD (pH = 7.4): -0.13644737
• Log P: 2.9884806
• Molar Refractivity: 58.6054 cm^3
• Polarizability: 22.415455 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-196°C

Safety Information

• Storage Warning: Irritant