4-(oxolan-2-ylmethoxy)benzonitrile

• ChemBase ID: 255670
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N#Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C12H13NO2/c13-8-10-3-5-11(6-4-10)15-9-12-2-1-7-14-12/h3-6,12H,1-2,7,9H2
• InChIKey: RMIJDHPPGNZLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethoxy)benzonitrile
• IUPAC Traditional name: 4-(oxolan-2-ylmethoxy)benzonitrile
• Synonyms: 4-(tetrahydrofuran-2-ylmethoxy)benzonitrile

Database IDs

• MDL Number: MFCD09942236
• PubChem SID: 164311580
• PubChem CID: 24703025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0902598
• LogD (pH = 7.4): 2.0902598
• Log P: 2.0902598
• Molar Refractivity: 56.4975 cm^3
• Polarizability: 22.003721 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%