2-ethoxy-2-(naphthalen-2-yl)acetonitrile

• ChemBase ID: 154306
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: CCOC(C#N)c1ccc2ccccc2c1
• Canonical SMILES: CCOC(c1ccc2c(c1)cccc2)C#N
• InChI: InChI=1S/C14H13NO/c1-2-16-14(10-15)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,2H2,1H3
• InChIKey: SERAXWXRCADJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33224-80-5
• MDL Number: MFCD08277004
• PubChem SID: 24866043; 162248445
• PubChem CID: 10262571

CALCULATED PROPERTIES

• Acid pKa: 14.937832
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9431958
• LogD (pH = 7.4): 2.9431958
• Log P: 2.9431958
• Molar Refractivity: 63.6331 cm^3
• Polarizability: 25.78873 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• 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: 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): C14H13NO