N-(5-amino-2-chlorophenyl)acetamide

• ChemBase ID: 45355
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(NC(=O)C)cc(N)ccc1Cl
• Canonical SMILES: CC(=O)Nc1cc(N)ccc1Cl
• InChI: InChI=1S/C8H9ClN2O/c1-5(12)11-8-4-6(10)2-3-7(8)9/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: KVTQSFAUWXNUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-chlorophenyl)acetamide
• IUPAC Traditional name: N-(5-amino-2-chlorophenyl)acetamide
• Synonyms: N-(5-Amino-2-chlorophenyl)acetamide

Database IDs

• CAS Number: 57946-67-5
• MDL Number: MFCD08691762
• PubChem SID: 162050118
• PubChem CID: 19787510

CALCULATED PROPERTIES

• Acid pKa: 12.774307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9837789
• LogD (pH = 7.4): 0.98604417
• Log P: 0.9860749
• Molar Refractivity: 50.4262 cm^3
• Polarizability: 18.242939 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.154

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%