3,4-dimethoxy-5-nitrobenzoic acid

• ChemBase ID: 279388
• Molecular Formular: C9H9NO6
• Molecular Mass: 227.17086
• Monoisotopic Mass: 227.04298701
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C(=O)O)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H9NO6/c1-15-7-4-5(9(11)12)3-6(10(13)14)8(7)16-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: GQNSKXYALDGGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-5-nitrobenzoic acid
• IUPAC Traditional name: 3,4-dimethoxy-5-nitrobenzoic acid
• Synonyms: 3,4-dimethoxy-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD00015925
• PubChem SID: 164335298
• PubChem CID: 21928624

CALCULATED PROPERTIES

• Acid pKa: 3.7850971
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4611202
• LogD (pH = 7.4): -2.0136929
• Log P: 1.2554704
• Molar Refractivity: 53.5653 cm^3
• Polarizability: 19.784594 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%