2-ethoxy-2-(4-methylphenyl)acetonitrile

• ChemBase ID: 286371
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N#CC(c1ccc(cc1)C)OCC
• Canonical SMILES: CCOC(c1ccc(cc1)C)C#N
• InChI: InChI=1S/C11H13NO/c1-3-13-11(8-12)10-6-4-9(2)5-7-10/h4-7,11H,3H2,1-2H3
• InChIKey: FZBNYJJMJBXXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-2-(4-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-ethoxy-2-(4-methylphenyl)acetonitrile
• Synonyms: 2-ethoxy-2-(4-methylphenyl)acetonitrile

Database IDs

• MDL Number: MFCD21684160
• PubChem SID: 180671902
• PubChem CID: 66072964

CALCULATED PROPERTIES

• Acid pKa: 15.402143
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4671404
• LogD (pH = 7.4): 2.4671404
• Log P: 2.4671404
• Molar Refractivity: 52.2241 cm^3
• Polarizability: 19.986752 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%