2-(4-ethoxyphenyl)acetonitrile

• ChemBase ID: 8334
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(ccc(cc1)CC#N)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC#N
• InChI: InChI=1S/C10H11NO/c1-2-12-10-5-3-9(4-6-10)7-8-11/h3-6H,2,7H2,1H3
• InChIKey: PQXBQWKKJUWNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-ethoxyphenyl)acetonitrile
• Synonyms: 2-(4-Ethoxyphenyl)acetonitrile; 4-Ethoxyphenylacetonitrile; (4-ethoxyphenyl)acetonitrile

Database IDs

• CAS Number: 6775-77-5
• MDL Number: MFCD00016401
• PubChem SID: 160971641
• PubChem CID: 583905

CALCULATED PROPERTIES

• Acid pKa: 14.230657
• 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: 18.208403 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-47°C; 46 - 48°C
• Hydrophobicity(logP): 2.012

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%