3-(2-methoxyethoxy)benzonitrile

• ChemBase ID: 263242
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N#Cc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)C#N
• InChI: InChI=1S/C10H11NO2/c1-12-5-6-13-10-4-2-3-9(7-10)8-11/h2-4,7H,5-6H2,1H3
• InChIKey: QBSDNRJPVUFLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethoxy)benzonitrile
• IUPAC Traditional name: 3-(2-methoxyethoxy)benzonitrile
• Synonyms: 3-(2-methoxyethoxy)benzonitrile

Database IDs

• MDL Number: MFCD09907640
• PubChem SID: 164319152
• PubChem CID: 24711633

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: 19.050524 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%