2-(7-methoxynaphthalen-1-yl)acetonitrile

• ChemBase ID: 173062
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: c1c(ccc2c1c(ccc2)CC#N)OC
• Canonical SMILES: N#CCc1cccc2c1cc(OC)cc2
• InChI: InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3
• InChIKey: PYJMGUQHJINLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxynaphthalen-1-yl)acetonitrile
• IUPAC Traditional name: 2-(7-methoxynaphthalen-1-yl)acetonitrile
• Synonyms: 2-(7-methoxynaphthalen-1-yl)acetonitrile; 7-Methoxy-1-naphthaleneacetinitrile; 1-Cyanomethyl-7-methoxynaphthalene; 2-(7-Methoxy-1-naphthyl)acetonitrile; 7-Methoxy-1-naphthylacetonitrile

Database IDs

• CAS Number: 138113-08-3
• MDL Number: MFCD08704309
• PubChem SID: 164228972
• PubChem CID: 11264068

CALCULATED PROPERTIES

• Acid pKa: 13.724024
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5007484
• LogD (pH = 7.4): 2.5007482
• Log P: 2.5007484
• Molar Refractivity: 59.2583 cm^3
• Polarizability: 23.928707 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Tan Solid
• Melting Point: 81-83°C
• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%; 95+%