2-chloro-N-methyl-4-nitrobenzamide

• ChemBase ID: 259153
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: [N+](=O)(c1cc(c(C(=O)NC)cc1)Cl)[O-]
• Canonical SMILES: CNC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H7ClN2O3/c1-10-8(12)6-3-2-5(11(13)14)4-7(6)9/h2-4H,1H3,(H,10,12)
• InChIKey: JJHDDZVTQOVWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-4-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-methyl-4-nitrobenzamide
• Synonyms: 2-chloro-N-methyl-4-nitrobenzamide

Database IDs

• MDL Number: MFCD00783675
• PubChem SID: 164315063
• PubChem CID: 710871

CALCULATED PROPERTIES

• Acid pKa: 12.508865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.591591
• LogD (pH = 7.4): 1.591588
• Log P: 1.591591
• Molar Refractivity: 52.1626 cm^3
• Polarizability: 18.915205 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%