methyl 4-hydroxy-3-methoxy-5-nitrobenzoate

• ChemBase ID: 51035
• Molecular Formular: C9H9NO6
• Molecular Mass: 227.17086
• Monoisotopic Mass: 227.04298701
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C(=O)OC)OC)O
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C9H9NO6/c1-15-7-4-5(9(12)16-2)3-6(8(7)11)10(13)14/h3-4,11H,1-2H3
• InChIKey: ZQIHGTCQYHQBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
• IUPAC Traditional name: methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
• Synonyms: 2-Hydroxy-3-methoxy-5-(methoxycarbonyl)nitrobenzene; Methyl 4-hydroxy-3-methoxy-5-nitrobenzoate 95+%; Methyl 4-hydroxy-3-methoxy-5-nitrobenzenecarboxylate

Database IDs

• CAS Number: 42590-00-1
• MDL Number: MFCD06203667
• PubChem SID: 162055798
• PubChem CID: 10878886

CALCULATED PROPERTIES

• Acid pKa: 6.1829853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3746393
• LogD (pH = 7.4): 0.28961596
• Log P: 1.4554703
• Molar Refractivity: 53.8521 cm^3
• Polarizability: 19.949202 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%