2-(6-methoxynaphthalen-2-yl)acetonitrile

• ChemBase ID: 173063
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: c1c(cc2c(c1)cc(cc2)CC#N)OC
• Canonical SMILES: N#CCc1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C13H11NO/c1-15-13-5-4-11-8-10(6-7-14)2-3-12(11)9-13/h2-5,8-9H,6H2,1H3
• InChIKey: NLQWCQWHTQUUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxynaphthalen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-methoxynaphthalen-2-yl)acetonitrile
• Synonyms: 6-Methoxy-2-naphthaleneacetonitrile; 2-(6-Methoxy-2-naphthyl)ethanenitrile; 2-Cyanomethyl-6-methoxynaphthalene; 2-(6-Methoxy-2-naphthyl)acetonitrile

Database IDs

• CAS Number: 71056-96-7
• PubChem SID: 164228973
• PubChem CID: 9990292

CALCULATED PROPERTIES

• Acid pKa: 14.057332
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5007484
• LogD (pH = 7.4): 2.5007484
• Log P: 2.5007484
• Molar Refractivity: 59.2583 cm^3
• Polarizability: 23.927925 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Orange Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: Refrigerator