2,4-dichloro-5-nitrobenzoic acid

• ChemBase ID: 53550
• Molecular Formular: C7H3Cl2NO4
• Molecular Mass: 236.00902
• Monoisotopic Mass: 234.94391294
• SMILES: c1([N+](=O)[O-])cc(c(cc1Cl)Cl)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C7H3Cl2NO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: TXZVRLLCMSPNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-nitrobenzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-nitrobenzoic acid
• Synonyms: 2,4-Dichloro-5-nitrobenzoic acid

Database IDs

• CAS Number: 19861-62-2
• MDL Number: MFCD00456403
• PubChem SID: 162058313
• PubChem CID: 796650

CALCULATED PROPERTIES

• Acid pKa: 2.7532394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.097663224
• LogD (pH = 7.4): -0.7186288
• Log P: 2.7789023
• Molar Refractivity: 50.2485 cm^3
• Polarizability: 18.682808 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false