3,3-dimethoxy-2-phenylpropanenitrile

• ChemBase ID: 242622
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C(C#N)(C(OC)OC)c1ccccc1
• Canonical SMILES: COC(C(c1ccccc1)C#N)OC
• InChI: InChI=1S/C11H13NO2/c1-13-11(14-2)10(8-12)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3
• InChIKey: OCHZXVNDZYVOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethoxy-2-phenylpropanenitrile
• IUPAC Traditional name: 3,3-dimethoxy-2-phenylpropanenitrile
• Synonyms: 3,3-dimethoxy-2-phenylpropanenitrile

Database IDs

• MDL Number: MFCD22578501
• PubChem SID: 164298532
• PubChem CID: 20466424

CALCULATED PROPERTIES

• Acid pKa: 11.242875
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8531864
• LogD (pH = 7.4): 1.8531249
• Log P: 1.8531872
• Molar Refractivity: 53.2264 cm^3
• Polarizability: 20.757147 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%