2-(4-acetylphenoxy)acetonitrile

• ChemBase ID: 231239
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N#CCOc1ccc(C(=O)C)cc1
• Canonical SMILES: N#CCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H9NO2/c1-8(12)9-2-4-10(5-3-9)13-7-6-11/h2-5H,7H2,1H3
• InChIKey: LMPOOCSNZQWRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-acetylphenoxy)acetonitrile
• Synonyms: (4-Acetyl-phenoxy)-acetonitrile

Database IDs

• MDL Number: MFCD03964708
• PubChem SID: 164287149
• PubChem CID: 2384621

CALCULATED PROPERTIES

• Acid pKa: 16.259918
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90915424
• LogD (pH = 7.4): 0.90915424
• Log P: 0.90915424
• Molar Refractivity: 47.9879 cm^3
• Polarizability: 18.267515 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.785

Product Information

• Purity: 95%