2,3-dichloro-6-nitrobenzoic acid

• ChemBase ID: 811361
• Molecular Formular: C7H3Cl2NO4
• Molecular Mass: 236.00902
• Monoisotopic Mass: 234.94391294
• SMILES: c1(C(=O)O)c(c(ccc1[N+](=O)[O-])Cl)Cl
• Canonical SMILES: OC(=O)c1c(ccc(c1Cl)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3Cl2NO4/c8-3-1-2-4(10(13)14)5(6(3)9)7(11)12/h1-2H,(H,11,12)
• InChIKey: MWFKWTVYKGMWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-6-nitrobenzoic acid
• IUPAC Traditional name: 2,3-dichloro-6-nitrobenzoic acid
• Synonyms: 2,3-DICHLORO-6-NITROBENZOIC ACID

Database IDs

• CAS Number: 13300-62-4

CALCULATED PROPERTIES

• Acid pKa: 0.47245154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73698956
• LogD (pH = 7.4): -0.7503918
• Log P: 2.7789023
• Molar Refractivity: 49.2443 cm^3
• Polarizability: 18.679104 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%