2-methoxy-2-(naphthalen-2-yl)acetonitrile

• ChemBase ID: 154305
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: COC(C#N)c1ccc2ccccc2c1
• Canonical SMILES: COC(c1ccc2c(c1)cccc2)C#N
• InChI: InChI=1S/C13H11NO/c1-15-13(9-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,1H3
• InChIKey: JDVRUILJVSKUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-(naphthalen-2-yl)acetonitrile
• IUPAC Traditional name: 2-methoxy-2-(naphthalen-2-yl)acetonitrile
• Synonyms: α-Methoxy-2-naphthaleneacetonitrile; 2-Methoxy-2-(2-naphthyl)acetonitrile

Database IDs

• CAS Number: 118736-08-6
• MDL Number: MFCD08276992
• PubChem SID: 162248444; 24851445
• PubChem CID: 10104166

CALCULATED PROPERTIES

• Acid pKa: 14.960604
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5863879
• LogD (pH = 7.4): 2.5863879
• Log P: 2.5863879
• Molar Refractivity: 58.8845 cm^3
• Polarizability: 23.941694 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 227 nm; λem 336 nm in methanol

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C13H11NO