2-[4-(2-methylpropyl)phenyl]propanenitrile

• ChemBase ID: 54791
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: N#CC(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: N#CC(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3
• InChIKey: PKQKHWNHCKNYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropyl)phenyl]propanenitrile
• IUPAC Traditional name: 2-[4-(2-methylpropyl)phenyl]propanenitrile
• Synonyms: 2-[(4-Isobutyl)phenyl]propionitrile 97%; 2-(4-Isobutylphenyl)propanenitrile

Database IDs

• CAS Number: 58609-73-7
• MDL Number: MFCD02180706
• PubChem SID: 162059554
• PubChem CID: 108374

CALCULATED PROPERTIES

• Acid pKa: 14.845469
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9015071
• LogD (pH = 7.4): 3.9015071
• Log P: 3.9015071
• Molar Refractivity: 59.7112 cm^3
• Polarizability: 23.01918 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C/0.8mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%