2-amino-5-chloro-3-nitrobenzoic acid

• ChemBase ID: 806253
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: c1(C(=O)O)c(c(cc(c1)Cl)[N+](=O)[O-])N
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H5ClN2O4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,9H2,(H,11,12)
• InChIKey: BKTMGBPFFCRHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloro-3-nitrobenzoic acid
• IUPAC Traditional name: 2-amino-5-chloro-3-nitrobenzoic acid
• Synonyms: 2-AMINO-5-CHLORO-3-NITROBENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8039658
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9475663
• LogD (pH = 7.4): -0.6146251
• Log P: 2.6459317
• Molar Refractivity: 49.1399 cm^3
• Polarizability: 17.807789 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%