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

• ChemBase ID: 54188
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c1cccc(c1)C1CC(=CC(=O)C1)O
• Canonical SMILES: OC1=CC(=O)CC(C1)c1ccccc1
• InChI: InChI=1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,8,10,13H,6-7H2
• InChIKey: ZFVDSCASCRHXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-phenylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-hydroxy-5-phenylcyclohex-2-en-1-one
• Synonyms: 3-Hydroxy-5-phenyl-cyclohex-2-enone; 3-hydroxy-5-phenylcyclohex-2-en-1-one; 3-Hydroxy-5-phenyl-2-cyclohexen-1-one; 3-羟基-5-苯基-2-环己烯-1-酮

Database IDs

• CAS Number: 35376-44-4
• MDL Number: MFCD00463813
• PubChem SID: 162058951
• PubChem CID: 3258759

CALCULATED PROPERTIES

• Acid pKa: 6.387833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0272286
• LogD (pH = 7.4): 1.0289369
• Log P: 2.0800865
• Molar Refractivity: 56.0306 cm^3
• Polarizability: 21.097778 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-187°C
• Partition Coefficient: 1.817

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%