4-propoxybenzonitrile

• ChemBase ID: 79449
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#Cc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)C#N
• InChI: InChI=1S/C10H11NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7H2,1H3
• InChIKey: VYOPNUZYNSNYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxybenzonitrile
• IUPAC Traditional name: 4-propoxybenzonitrile
• Synonyms: 4-Propoxybenzonitrile

Database IDs

• CAS Number: 60758-84-1
• MDL Number: MFCD00173874
• PubChem SID: 162044212
• PubChem CID: 322939

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: 18.360327 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

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%