methyl 3-hydroxy-4-methoxy-2,6-dinitrobenzoate

• ChemBase ID: 53761
• Molecular Formular: C9H8N2O8
• Molecular Mass: 272.16842
• Monoisotopic Mass: 272.02806523
• SMILES: c1(c(c([N+](=O)[O-])cc(c1O)OC)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1c(cc(c(c1[N+](=O)[O-])O)OC)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O8/c1-18-5-3-4(10(14)15)6(9(13)19-2)7(8(5)12)11(16)17/h3,12H,1-2H3
• InChIKey: WVGAHQOINHARSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-4-methoxy-2,6-dinitrobenzoate
• IUPAC Traditional name: methyl 3-hydroxy-4-methoxy-2,6-dinitrobenzoate
• Synonyms: Methyl 3-hydroxy-4-methoxy-2,6-dinitrobenzoate

Database IDs

• MDL Number: MFCD18157646
• PubChem SID: 162058524
• PubChem CID: 53396384

CALCULATED PROPERTIES

• Molar Refractivity: 61.1768 cm^3
• Polarizability: 22.057594 Å^3
• Polar Surface Area: 147.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.7483697
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6051844
• LogD (pH = 7.4): -0.40512112
• Log P: 1.3954545

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%