2-(4-cyanophenoxy)acetamide

• ChemBase ID: 252968
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: N#Cc1ccc(OCC(=O)N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H2,11,12)
• InChIKey: HJOKJBKBRZGRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanophenoxy)acetamide
• IUPAC Traditional name: 2-(4-cyanophenoxy)acetamide
• Synonyms: 2-(4-cyanophenoxy)acetamide

Database IDs

• MDL Number: MFCD02256075
• PubChem SID: 164308878
• PubChem CID: 16227539

CALCULATED PROPERTIES

• Acid pKa: 14.081048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34271145
• LogD (pH = 7.4): 0.3427115
• Log P: 0.34271142
• Molar Refractivity: 46.1496 cm^3
• Polarizability: 17.744389 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.314

Product Information

• Purity: 95%