2-(2-chlorobenzoyl)-4-nitroaniline

• ChemBase ID: 90010
• Molecular Formular: C13H9ClN2O3
• Molecular Mass: 276.67516
• Monoisotopic Mass: 276.03016984
• SMILES: O=C(c1c(ccc(c1)[N+](=O)[O-])N)c1ccccc1Cl
• Canonical SMILES: Nc1ccc(cc1C(=O)c1ccccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H9ClN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2
• InChIKey: GRDGBWVSVMLKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorobenzoyl)-4-nitroaniline
• IUPAC Traditional name: 2-(2-chlorobenzoyl)-4-nitroaniline
• Synonyms: 2-Amino-2'-chloro-5-nitrobenzophenone; (2-Amino-5-nitrophenyl)-(2-chlorophenyl)methanone; 2-Amino-5-nitro-2'-chlorobenzophenone; 2-Amino-2'-chloro-5-nitrobenzophenone

Database IDs

• CAS Number: 2011-66-7
• MDL Number: MFCD00792453
• PubChem SID: 162076865
• PubChem CID: 74830

CALCULATED PROPERTIES

• Acid pKa: 16.838537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7977016
• LogD (pH = 7.4): 3.7977018
• Log P: 3.7977018
• Molar Refractivity: 73.4634 cm^3
• Polarizability: 26.901611 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 119-121°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Irritant