3-chloro-5-phenylcyclohex-2-en-1-one

• ChemBase ID: 53976
• Molecular Formular: C12H11ClO
• Molecular Mass: 206.66814
• Monoisotopic Mass: 206.04984265
• SMILES: c1cccc(c1)C1CC(=CC(=O)C1)Cl
• Canonical SMILES: ClC1=CC(=O)CC(C1)c1ccccc1
• InChI: InChI=1S/C12H11ClO/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2
• InChIKey: KPDOEBVFJJPTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-phenylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-chloro-5-phenylcyclohex-2-en-1-one
• Synonyms: 3-Chloro-5-phenyl-cyclohex-2-enone

Database IDs

• MDL Number: MFCD00104864
• PubChem SID: 162058739
• PubChem CID: 4152057

CALCULATED PROPERTIES

• Acid pKa: 17.24438
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9876964
• LogD (pH = 7.4): 2.9876964
• Log P: 2.9876964
• Molar Refractivity: 58.8545 cm^3
• Polarizability: 22.302639 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%