methyl 4-hydroxy-5-methoxy-2-nitrobenzoate

• ChemBase ID: 54178
• Molecular Formular: C9H9NO6
• Molecular Mass: 227.17086
• Monoisotopic Mass: 227.04298701
• SMILES: c1(c(cc(c(c1)C(=O)OC)[N+](=O)[O-])O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1[N+](=O)[O-])O
• InChI: InChI=1S/C9H9NO6/c1-15-8-3-5(9(12)16-2)6(10(13)14)4-7(8)11/h3-4,11H,1-2H3
• InChIKey: SKKNLIAUOSEGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-5-methoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 4-hydroxy-5-methoxy-2-nitrobenzoate
• Synonyms: 4-Hydroxy-5-methoxy-2-nitro-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD09833001
• PubChem SID: 162058941
• PubChem CID: 23438043

CALCULATED PROPERTIES

• Acid pKa: 7.985585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4540658
• LogD (pH = 7.4): 1.356227
• Log P: 1.4554703
• Molar Refractivity: 53.8521 cm^3
• Polarizability: 19.949846 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%+