3,4-dichloro-5-nitrobenzoic acid

• ChemBase ID: 231693
• Molecular Formular: C7H3Cl2NO4
• Molecular Mass: 236.00902
• Monoisotopic Mass: 234.94391294
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C(=O)O)Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Cl)Cl)C(=O)O
• InChI: InChI=1S/C7H3Cl2NO4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2H,(H,11,12)
• InChIKey: QKFNYXRBTKWJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-5-nitrobenzoic acid
• IUPAC Traditional name: 3,4-dichloro-5-nitrobenzoic acid
• Synonyms: 3,4-Dichloro-5-nitro-benzoic acid

Database IDs

• MDL Number: MFCD03988524
• PubChem SID: 164287603
• PubChem CID: 458963

CALCULATED PROPERTIES

• Acid pKa: 3.6063428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88966334
• LogD (pH = 7.4): -0.5619134
• Log P: 2.7789023
• Molar Refractivity: 50.2485 cm^3
• Polarizability: 18.688726 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.99

Product Information

• Purity: 95%