3-(methoxymethyl)benzonitrile

• ChemBase ID: 258249
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N#Cc1cc(COC)ccc1
• Canonical SMILES: COCc1cccc(c1)C#N
• InChI: InChI=1S/C9H9NO/c1-11-7-9-4-2-3-8(5-9)6-10/h2-5H,7H2,1H3
• InChIKey: SMAUAOPCJDOPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)benzonitrile
• IUPAC Traditional name: 3-(methoxymethyl)benzonitrile
• Synonyms: 3-(methoxymethyl)benzonitrile

Database IDs

• MDL Number: MFCD09938201
• PubChem SID: 164314159
• PubChem CID: 10820696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7051188
• LogD (pH = 7.4): 1.7051188
• Log P: 1.7051188
• Molar Refractivity: 43.3467 cm^3
• Polarizability: 16.527298 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.353

Product Information

• Purity: 95%