methyl 2-hydroxy-5-methoxy-3-nitrobenzoate

• ChemBase ID: 51255
• Molecular Formular: C9H9NO6
• Molecular Mass: 227.17086
• Monoisotopic Mass: 227.04298701
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)OC)O
• Canonical SMILES: COc1cc(C(=O)OC)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C9H9NO6/c1-15-5-3-6(9(12)16-2)8(11)7(4-5)10(13)14/h3-4,11H,1-2H3
• InChIKey: KMYXCRZYBSQHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-methoxy-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-methoxy-3-nitrobenzoate
• Synonyms: Methyl 2-hydroxy-5-methoxy-3-nitrobenzenecarboxylate; 4-Methoxy-2-(methoxycarbonyl)-6-nitrophenol; Methyl 2-hydroxy-5-methoxy-3-nitrobenzoate 95+%

Database IDs

• CAS Number: 2888-09-7
• MDL Number: MFCD16140302
• PubChem SID: 162056018
• PubChem CID: 49757519

CALCULATED PROPERTIES

• Acid pKa: 7.233795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0976171
• LogD (pH = 7.4): 1.7205479
• Log P: 2.1054704
• Molar Refractivity: 53.8521 cm^3
• Polarizability: 19.949562 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

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

Product Information

• Purity: >95%