5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one

• ChemBase ID: 59536
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: C1=C(CC(CC1=O)c1ccc(cc1)Cl)O
• Canonical SMILES: OC1=CC(=O)CC(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/h1-4,7,9,14H,5-6H2
• InChIKey: DLZDPGBOQGNSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
• IUPAC Traditional name: 5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
• Synonyms: 5-(4-Chlorophenyl)-3-hydroxycyclohex-2-en-1-one

Database IDs

• CAS Number: 27463-38-3
• MDL Number: MFCD01945876
• PubChem SID: 162064299
• PubChem CID: 3366869

CALCULATED PROPERTIES

• Acid pKa: 8.154284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6831698
• LogD (pH = 7.4): 2.613716
• Log P: 2.6841311
• Molar Refractivity: 60.8354 cm^3
• Polarizability: 22.966785 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false