N-(4-amino-3-chlorophenyl)acetamide

• ChemBase ID: 269331
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(cc(NC(=O)C)ccc1N)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Cl)N
• InChI: InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-8(10)7(9)4-6/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: CXJJCQWIROJMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-3-chlorophenyl)acetamide
• IUPAC Traditional name: N-(4-amino-3-chlorophenyl)acetamide
• Synonyms: N-(4-amino-3-chlorophenyl)acetamide

Database IDs

• MDL Number: MFCD12174791
• PubChem SID: 164325241
• PubChem CID: 14324714

CALCULATED PROPERTIES

• Acid pKa: 15.5644245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.98564386
• LogD (pH = 7.4): 0.9860695
• Log P: 0.9860749
• Molar Refractivity: 50.4262 cm^3
• Polarizability: 18.245316 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.004

Product Information

• Purity: 95%