3-propoxybenzonitrile

• ChemBase ID: 262693
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#Cc1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)C#N
• InChI: InChI=1S/C10H11NO/c1-2-6-12-10-5-3-4-9(7-10)8-11/h3-5,7H,2,6H2,1H3
• InChIKey: BVVMPMWDXLECHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propoxybenzonitrile
• IUPAC Traditional name: 3-propoxybenzonitrile
• Synonyms: 3-propoxybenzonitrile

Database IDs

• MDL Number: MFCD09703612
• PubChem SID: 164318603
• PubChem CID: 18676223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.551001
• LogD (pH = 7.4): 2.551001
• Log P: 2.551001
• Molar Refractivity: 47.5154 cm^3
• Polarizability: 18.36114 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%