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

• ChemBase ID: 54392
• Molecular Formular: C9H9NO6
• Molecular Mass: 227.17086
• Monoisotopic Mass: 227.04298701
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(O)c(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C9H9NO6/c1-15-8-4-6(10(13)14)5(3-7(8)11)9(12)16-2/h3-4,11H,1-2H3
• InChIKey: ZKUUVVYMPUDTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-hydroxy-4-methoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 5-hydroxy-4-methoxy-2-nitrobenzoate
• Synonyms: Methyl 5-hydroxy-4-methoxy-2-nitrobenzoate; 2-Methoxy-5-(methoxycarbonyl)-4-nitrophenol; 2-Hydroxy-4-(methoxycarbonyl)-5-nitroanisole; Methyl 5-hydroxy-4-methoxy-2-nitrobenzoate 95+%

Database IDs

• CAS Number: 215659-03-3
• MDL Number: MFCD17168870
• PubChem SID: 162059155
• PubChem CID: 53396387

CALCULATED PROPERTIES

• Acid pKa: 7.332717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.449192
• LogD (pH = 7.4): 1.1241415
• 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

Physical Property

• Melting Point: 146 - 149 °C; 146-149°C

Safety Information

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

Product Information

• Purity: >95%