3-(phenylamino)cyclohex-2-en-1-one

• ChemBase ID: 75370
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: N(C1=CC(=O)CCC1)c1ccccc1
• Canonical SMILES: O=C1CCCC(=C1)Nc1ccccc1
• InChI: InChI=1S/C12H13NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-3,5-6,9,13H,4,7-8H2
• InChIKey: IVONJXTZXFTWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)cyclohex-2-en-1-one
• IUPAC Traditional name: 3-(phenylamino)cyclohex-2-en-1-one
• Synonyms: 3-(Phenylamino)cyclohex-2-ene-1-one; 3-(Phenylamino)cyclohex-2-ene-1-one; 3-Anilino-2-cyclohexen-1-one; 3-苯胺基-2-环己烯-1-酮

Database IDs

• CAS Number: 24706-50-1
• MDL Number: MFCD00082654
• Beilstein Number: 2103381
• PubChem SID: 162040288
• PubChem CID: 98795

CALCULATED PROPERTIES

• Acid pKa: 17.539309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0935605
• LogD (pH = 7.4): 2.0935652
• Log P: 2.0935652
• Molar Refractivity: 59.3775 cm^3
• Polarizability: 21.625895 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• Storage Warning: Irritant
• RTECS: GW7600000
• TSCA Listed: 否

Product Information

• Purity: 98%