2,4,6-trimethyl-3-nitrobenzoic acid

• ChemBase ID: 245464
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: [N+](=O)(c1c(c(c(cc1C)C)C(=O)O)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)cc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C10H11NO4/c1-5-4-6(2)9(11(14)15)7(3)8(5)10(12)13/h4H,1-3H3,(H,12,13)
• InChIKey: MNCAEAPELOWRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-3-nitrobenzoic acid
• IUPAC Traditional name: 2,4,6-trimethyl-3-nitrobenzoic acid
• Synonyms: 2,4,6-trimethyl-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09260789
• PubChem SID: 164301374
• PubChem CID: 8167077

CALCULATED PROPERTIES

• Acid pKa: 3.7312973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3425084
• LogD (pH = 7.4): -0.18151508
• Log P: 3.111077
• Molar Refractivity: 55.7625 cm^3
• Polarizability: 19.897734 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.655

Product Information

• Purity: 95%