2,4-dimethyl-3,5-dinitrobenzoic acid

• ChemBase ID: 266544
• Molecular Formular: C9H8N2O6
• Molecular Mass: 240.16962
• Monoisotopic Mass: 240.03823599
• SMILES: c1(c(c([N+](=O)[O-])cc(c1C)C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C9H8N2O6/c1-4-6(9(12)13)3-7(10(14)15)5(2)8(4)11(16)17/h3H,1-2H3,(H,12,13)
• InChIKey: OKNMMXSNHQCDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 2,4-dimethyl-3,5-dinitrobenzoic acid
• Synonyms: 2,4-dimethyl-3,5-dinitrobenzoic acid

Database IDs

• MDL Number: MFCD09702152
• PubChem SID: 164322454
• PubChem CID: 16044347

CALCULATED PROPERTIES

• Acid pKa: 3.5025446
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.54841167
• LogD (pH = 7.4): -0.8369841
• Log P: 2.5376399
• Molar Refractivity: 58.046 cm^3
• Polarizability: 20.216494 Å^3
• Polar Surface Area: 128.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.192

Product Information

• Purity: 95%