N-(4-amino-2-chlorophenyl)acetamide

• ChemBase ID: 45357
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: N(c1c(cc(N)cc1)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Cl)N
• InChI: InChI=1S/C8H9ClN2O/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: LWAYASXDHDEGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)acetamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)acetamide
• Synonyms: N-(4-Amino-2-chlorophenyl)acetamide; 4'-Amino-2'-chloroacetanilide; N(1)-Acetyl-2-chloro-1,4-phenylenediamine; 4'-Amino-2'-chloroacetanilide; N-(4-Amino-2-chlorophenyl)acetamide; 4'-氨基-2'-氯乙酰苯胺

Database IDs

• CAS Number: 57556-49-7
• MDL Number: MFCD00034068
• PubChem SID: 162050120
• PubChem CID: 259252

CALCULATED PROPERTIES

• Acid pKa: 13.802397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9833928
• LogD (pH = 7.4): 0.9860409
• Log P: 0.9860749
• Molar Refractivity: 50.4262 cm^3
• Polarizability: 18.254608 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C; 131-133°C
• Hydrophobicity(logP): 0.154

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 99%