3,4,5-trimethoxy-2-nitrobenzoic acid

• ChemBase ID: 250252
• Molecular Formular: C10H11NO7
• Molecular Mass: 257.19684
• Monoisotopic Mass: 257.0535517
• SMILES: c1(c(cc(c(c1OC)OC)OC)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: COc1cc(C(=O)O)c(c(c1OC)OC)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO7/c1-16-6-4-5(10(12)13)7(11(14)15)9(18-3)8(6)17-2/h4H,1-3H3,(H,12,13)
• InChIKey: VPVAFLFJAAPHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-2-nitrobenzoic acid
• IUPAC Traditional name: 3,4,5-trimethoxy-2-nitrobenzoic acid
• Synonyms: 3,4,5-trimethoxy-2-nitrobenzoic acid

Database IDs

• CAS Number: 66907-52-6
• PubChem SID: 164306162
• PubChem CID: 97116

CALCULATED PROPERTIES

• Acid pKa: 2.1699708
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0197732
• LogD (pH = 7.4): -2.4231021
• Log P: 1.0977991
• Molar Refractivity: 60.0285 cm^3
• Polarizability: 22.35385 Å^3
• Polar Surface Area: 110.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%