3-oxo-3-[4-(propan-2-yl)phenyl]propanenitrile

• ChemBase ID: 234658
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: N#CCC(=O)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C(=O)CC#N)C
• InChI: InChI=1S/C12H13NO/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13/h3-6,9H,7H2,1-2H3
• InChIKey: WHPGQMYJLCNLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[4-(propan-2-yl)phenyl]propanenitrile
• IUPAC Traditional name: 3-(4-isopropylphenyl)-3-oxopropanenitrile
• Synonyms: 3-(4-isopropylphenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 199102-70-0
• MDL Number: MFCD06357384
• PubChem SID: 164290568
• PubChem CID: 4352886

CALCULATED PROPERTIES

• Acid pKa: 8.870507
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.725895
• LogD (pH = 7.4): 2.7116385
• Log P: 2.7260797
• Molar Refractivity: 55.975 cm^3
• Polarizability: 21.192371 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%