2-[3-(3-phenylpropoxy)phenyl]acetonitrile

• ChemBase ID: 273529
• Molecular Formular: C17H17NO
• Molecular Mass: 251.32298
• Monoisotopic Mass: 251.13101417
• SMILES: N#CCc1cc(OCCCc2ccccc2)ccc1
• Canonical SMILES: N#CCc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C17H17NO/c18-12-11-16-8-4-10-17(14-16)19-13-5-9-15-6-2-1-3-7-15/h1-4,6-8,10,14H,5,9,11,13H2
• InChIKey: GVNMGAANBHGWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-phenylpropoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-(3-phenylpropoxy)phenyl]acetonitrile
• Synonyms: 2-[3-(3-phenylpropoxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD18785502
• PubChem SID: 164329439
• PubChem CID: 52908324

CALCULATED PROPERTIES

• Acid pKa: 13.965787
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9689746
• LogD (pH = 7.4): 3.9689746
• Log P: 3.9689746
• Molar Refractivity: 76.7767 cm^3
• Polarizability: 29.598093 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.959

Product Information

• Purity: 95%