4-(naphthalen-1-yloxy)butanenitrile

• ChemBase ID: 269139
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: N#CCCCOc1c2c(ccc1)cccc2
• Canonical SMILES: N#CCCCOc1cccc2c1cccc2
• InChI: InChI=1S/C14H13NO/c15-10-3-4-11-16-14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9H,3-4,11H2
• InChIKey: OCTKWQHDXPQFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-1-yloxy)butanenitrile
• IUPAC Traditional name: 4-(naphthalen-1-yloxy)butanenitrile
• Synonyms: 4-(naphthalen-1-yloxy)butanenitrile

Database IDs

• MDL Number: MFCD09944811
• PubChem SID: 164325049
• PubChem CID: 19104727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8666575
• LogD (pH = 7.4): 2.8666575
• Log P: 2.8666575
• Molar Refractivity: 63.4897 cm^3
• Polarizability: 25.783495 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%