4-amino-2-chloro-N-methylbenzamide

• ChemBase ID: 123599
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(c(cc(cc1)N)Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1Cl)N
• InChI: InChI=1S/C8H9ClN2O/c1-11-8(12)6-3-2-5(10)4-7(6)9/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: JXNJWSIYNDYGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-N-methylbenzamide
• IUPAC Traditional name: 4-amino-2-chloro-N-methylbenzamide
• Synonyms: 4-amino-2-chloro-N-methylbenzamide

Database IDs

• CAS Number: 926203-17-0
• MDL Number: MFCD09047559
• PubChem SID: 162217952
• PubChem CID: 16775134

CALCULATED PROPERTIES

• Acid pKa: 14.240526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8220026
• LogD (pH = 7.4): 0.8226723
• Log P: 0.8226809
• Molar Refractivity: 49.5383 cm^3
• Polarizability: 18.061514 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): -0.0050

Product Information

• Purity: 95%