4-(2-methoxyethoxy)benzonitrile

• ChemBase ID: 273173
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N#Cc1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)C#N
• InChI: InChI=1S/C10H11NO2/c1-12-6-7-13-10-4-2-9(8-11)3-5-10/h2-5H,6-7H2,1H3
• InChIKey: SISNRWJOVBGIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)benzonitrile
• IUPAC Traditional name: 4-(2-methoxyethoxy)benzonitrile
• Synonyms: 4-(2-methoxyethoxy)benzonitrile

Database IDs

• CAS Number: 80407-66-5
• MDL Number: MFCD09907643
• PubChem SID: 164329083
• PubChem CID: 11217559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6246952
• LogD (pH = 7.4): 1.6246952
• Log P: 1.6246952
• Molar Refractivity: 49.2863 cm^3
• Polarizability: 19.049734 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%; 95+%