5-(4-chlorophenyl)cyclohexane-1,3-dione

• ChemBase ID: 151779
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: c1cc(ccc1C1CC(=O)CC(=O)C1)Cl
• Canonical SMILES: O=C1CC(CC(=O)C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
• InChIKey: MAFYKXZPGMHTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(4-chlorophenyl)cyclohexane-1,3-dione
• Synonyms: 5-(4-Chlorophenyl)-1,3-cyclohexanedione; 5-(4-氯苯基)-1,3-环己二酮

Database IDs

• CAS Number: 27463-38-3
• MDL Number: MFCD00052452
• PubChem SID: 24878422; 162245926
• PubChem CID: 729501

CALCULATED PROPERTIES

• Acid pKa: 8.744621
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8455317
• LogD (pH = 7.4): 2.8265817
• Log P: 2.8457787
• Molar Refractivity: 58.389 cm^3
• Polarizability: 22.668743 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: ClC6H4C6H7O2

DETAILS

Sigma Aldrich - 539783

Packaging
5 g in glass bottle