3-(4-tert-butylphenyl)-3-oxopropanenitrile

• ChemBase ID: 233948
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: N#CCC(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3
• InChIKey: LKZFEKFWLCDIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-tert-butylphenyl)-3-oxopropanenitrile
• Synonyms: 3-(4-tert-butylphenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 39528-62-6
• MDL Number: MFCD00179689
• PubChem SID: 164289858
• PubChem CID: 2063293

CALCULATED PROPERTIES

• Acid pKa: 8.858371
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0259368
• LogD (pH = 7.4): 3.0112834
• Log P: 3.0261269
• Molar Refractivity: 60.4501 cm^3
• Polarizability: 23.035583 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%