2-cyano-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase ID: 36871
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1cc(ccc1OC)CNC(=O)CC#N
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC#N
• InChI: InChI=1S/C11H12N2O2/c1-15-10-4-2-9(3-5-10)8-13-11(14)6-7-12/h2-5H,6,8H2,1H3,(H,13,14)
• InChIKey: CZEXVFFBZBDCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 288154-72-3
• MDL Number: MFCD01418247
• PubChem SID: 161000178
• PubChem CID: 690675

CALCULATED PROPERTIES

• Acid pKa: 8.446233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7098811
• LogD (pH = 7.4): 0.673415
• Log P: 0.7103669
• Molar Refractivity: 55.7618 cm^3
• Polarizability: 21.269209 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C
• Hydrophobicity(logP): 0.378

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%