2-chloro-2-(4-cyanophenyl)acetamide

• ChemBase ID: 275629
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: C(=O)(C(c1ccc(C#N)cc1)Cl)N
• Canonical SMILES: ClC(c1ccc(cc1)C#N)C(=O)N
• InChI: InChI=1S/C9H7ClN2O/c10-8(9(12)13)7-3-1-6(5-11)2-4-7/h1-4,8H,(H2,12,13)
• InChIKey: CKCMHUOIHSUTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917390
• PubChem SID: 164331539
• PubChem CID: 54593786

CALCULATED PROPERTIES

• Acid pKa: 12.093188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2995812
• LogD (pH = 7.4): 1.2995889
• Log P: 1.299581
• Molar Refractivity: 49.2986 cm^3
• Polarizability: 18.901112 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.7

Product Information

• Purity: 95%