2-(3-ethoxyphenyl)acetonitrile

• ChemBase ID: 8337
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1c(cc(cc1)CC#N)OCC
• Canonical SMILES: CCOc1cccc(c1)CC#N
• InChI: InChI=1S/C10H11NO/c1-2-12-10-5-3-4-9(8-10)6-7-11/h3-5,8H,2,6H2,1H3
• InChIKey: MBJQDUQVRZNFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-ethoxyphenyl)acetonitrile
• Synonyms: 3-Ethoxyphenylacetonitrile

Database IDs

• CAS Number: 74205-55-3
• MDL Number: MFCD00016397
• PubChem SID: 160971644
• PubChem CID: 4985227

CALCULATED PROPERTIES

• Acid pKa: 13.966477
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8680797
• LogD (pH = 7.4): 1.8680795
• Log P: 1.8680797
• Molar Refractivity: 47.5567 cm^3
• Polarizability: 18.208433 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103°C/1mm
• Density: 1.03

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%