2-(6-methoxynaphthalen-2-yl)propanenitrile

• ChemBase ID: 285224
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: N#CC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: N#CC(c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C14H13NO/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10H,1-2H3
• InChIKey: QAILMFURFUYAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxynaphthalen-2-yl)propanenitrile
• IUPAC Traditional name: 2-(6-methoxynaphthalen-2-yl)propanenitrile
• Synonyms: 2-(6-methoxynaphthalen-2-yl)propanenitrile

Database IDs

• MDL Number: MFCD02068377
• PubChem SID: 180670755
• PubChem CID: 607344

CALCULATED PROPERTIES

• Acid pKa: 14.447484
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0437348
• LogD (pH = 7.4): 3.0437348
• Log P: 3.0437348
• Molar Refractivity: 63.8328 cm^3
• Polarizability: 25.77453 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.966

Product Information

• Purity: 95%