2-(benzyloxy)-2-(naphthalen-2-yl)acetonitrile

• ChemBase ID: 154426
• Molecular Formular: C19H15NO
• Molecular Mass: 273.3285
• Monoisotopic Mass: 273.11536411
• SMILES: c1ccc(cc1)COC(C#N)c1ccc2ccccc2c1
• Canonical SMILES: N#CC(c1ccc2c(c1)cccc2)OCc1ccccc1
• InChI: InChI=1S/C19H15NO/c20-13-19(21-14-15-6-2-1-3-7-15)18-11-10-16-8-4-5-9-17(16)12-18/h1-12,19H,14H2
• InChIKey: SLMXQIWKVZNVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-2-(naphthalen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(benzyloxy)-2-(naphthalen-2-yl)acetonitrile
• Synonyms: α-(Benzyloxy)-2-naphthaleneacetonitrile; 2-(2-Naphthyl)-2-(phenylmethoxy)acetonitrile; 2-(Benzyloxy)-2-(2-naphthyl)acetonitrile

Database IDs

• CAS Number: 500372-25-8
• MDL Number: MFCD09752029
• PubChem SID: 162248565; 24868293
• PubChem CID: 10468522

CALCULATED PROPERTIES

• Acid pKa: 14.901406
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.310861
• LogD (pH = 7.4): 4.310861
• Log P: 4.310861
• Molar Refractivity: 83.4971 cm^3
• Polarizability: 33.581905 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• 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: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C19H15NO