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

• ChemBase ID: 273293
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: N#Cc1cc(COC2CCOCC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)COC1CCOCC1
• InChI: InChI=1S/C13H15NO2/c14-9-11-2-1-3-12(8-11)10-16-13-4-6-15-7-5-13/h1-3,8,13H,4-7,10H2
• InChIKey: OCYHVSVLFJJYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxan-4-yloxy)methyl]benzonitrile
• IUPAC Traditional name: 3-[(oxan-4-yloxy)methyl]benzonitrile
• Synonyms: 3-[(oxan-4-yloxy)methyl]benzonitrile

Database IDs

• MDL Number: MFCD14614954
• PubChem SID: 164329203
• PubChem CID: 52080228

CALCULATED PROPERTIES

• Polarizability: 23.855408 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.865

Product Information

• Purity: 95%