2-[4-(2-methylpropoxy)phenyl]acetonitrile

• ChemBase ID: 255331
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N#CCc1ccc(OCC(C)C)cc1
• Canonical SMILES: N#CCc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C12H15NO/c1-10(2)9-14-12-5-3-11(4-6-12)7-8-13/h3-6,10H,7,9H2,1-2H3
• InChIKey: AEMJDGAGZUOOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(2-methylpropoxy)phenyl]acetonitrile
• Synonyms: (4-isobutoxyphenyl)acetonitrile

Database IDs

• MDL Number: MFCD09931431
• PubChem SID: 164311241
• PubChem CID: 15556140

CALCULATED PROPERTIES

• Acid pKa: 14.229769
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.755575
• LogD (pH = 7.4): 2.7555747
• Log P: 2.755575
• Molar Refractivity: 56.5523 cm^3
• Polarizability: 21.896868 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.94

Product Information

• Purity: 95%