2-[(4-methoxyphenyl)methoxy]acetonitrile

• ChemBase ID: 266087
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N#CCOCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COCC#N
• InChI: InChI=1S/C10H11NO2/c1-12-10-4-2-9(3-5-10)8-13-7-6-11/h2-5H,7-8H2,1H3
• InChIKey: OAWHYIVCYBJQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methoxy]acetonitrile
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methoxy]acetonitrile
• Synonyms: 2-[(4-methoxyphenyl)methoxy]acetonitrile

Database IDs

• MDL Number: MFCD11147566
• PubChem SID: 164321997
• PubChem CID: 28491042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2272835
• LogD (pH = 7.4): 1.2272835
• Log P: 1.2272835
• Molar Refractivity: 49.1522 cm^3
• Polarizability: 18.900137 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%