2-cyano-N-(4-methoxyphenyl)acetamide

• ChemBase ID: 40718
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: C(=O)(CC#N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC#N
• InChI: InChI=1S/C10H10N2O2/c1-14-9-4-2-8(3-5-9)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: VFDUTASVNHKUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(4-methoxyphenyl)acetamide
• Synonyms: 2-Cyano-N-(4-methoxyphenyl)acetamide

Database IDs

• CAS Number: 5382-38-7
• MDL Number: MFCD00214717
• PubChem SID: 162045481
• PubChem CID: 79343

CALCULATED PROPERTIES

• Acid pKa: 9.054259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0033412
• LogD (pH = 7.4): 0.9939489
• Log P: 1.0034622
• Molar Refractivity: 52.7076 cm^3
• Polarizability: 19.424849 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C
• Hydrophobicity(logP): 0.509

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%