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

• ChemBase ID: 811360
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: c1(C(=O)O)c(c(cc(c1)[N+](=O)[O-])Cl)N
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H5ClN2O4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2H,9H2,(H,11,12)
• InChIKey: KHXIPGBFCRIAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 773109-32-3

CALCULATED PROPERTIES

• Acid pKa: 3.83643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3289116
• LogD (pH = 7.4): -1.2493411
• Log P: 1.9959316
• Molar Refractivity: 49.1399 cm^3
• Polarizability: 17.819492 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%