2-[(oxan-4-yloxy)methyl]benzonitrile

• ChemBase ID: 241097
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: N#Cc1c(COC2CCOCC2)cccc1
• Canonical SMILES: N#Cc1ccccc1COC1CCOCC1
• InChI: InChI=1S/C13H15NO2/c14-9-11-3-1-2-4-12(11)10-16-13-5-7-15-8-6-13/h1-4,13H,5-8,10H2
• InChIKey: NWFITUPIGCYEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxan-4-yloxy)methyl]benzonitrile
• IUPAC Traditional name: 2-[(oxan-4-yloxy)methyl]benzonitrile
• Synonyms: 2-[(oxan-4-yloxy)methyl]benzonitrile

Database IDs

• MDL Number: MFCD14614952
• PubChem SID: 164297007
• PubChem CID: 61287378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6663048
• LogD (pH = 7.4): 1.6663048
• Log P: 1.6663048
• Molar Refractivity: 61.8222 cm^3
• Polarizability: 23.855839 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%