2-amino-4-chloro-N-methylbenzamide

• ChemBase ID: 261047
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(c(cc(cc1)Cl)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1N)Cl
• InChI: InChI=1S/C8H9ClN2O/c1-11-8(12)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: DEQZFZJWURAYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104775-66-8
• MDL Number: MFCD09045571
• PubChem SID: 164316957
• PubChem CID: 13853828

CALCULATED PROPERTIES

• Acid pKa: 15.060057
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.472559
• LogD (pH = 7.4): 1.4726794
• Log P: 1.4726809
• Molar Refractivity: 49.5383 cm^3
• Polarizability: 18.04972 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.425

Product Information

• Purity: 95%; 98%