methyl 2-hydroxy-3-nitrobenzoate

• ChemBase ID: 88584
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: [N+](=O)(c1c(c(ccc1)C(=O)OC)O)[O-]
• Canonical SMILES: COC(=O)c1cccc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c1-14-8(11)5-3-2-4-6(7(5)10)9(12)13/h2-4,10H,1H3
• InChIKey: NIBVYEHAFBEVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-hydroxy-3-nitrobenzoate
• Synonyms: Methyl 3-nitrosalicylate; 2-Hydroxy-3-(methoxycarbonyl)nitrobenzene; 2-(Methoxycarbonyl)-6-nitrophenol; Methyl 2-hydroxy-3-nitrobenzoate; 2-Hydroxy-3-nitrobenzoic acid methyl ester; Methyl 2-hydroxy-3-nitrobenzoate; 2-羟基-3-硝基苯甲酸甲酯

Database IDs

• CAS Number: 22621-41-6
• MDL Number: MFCD00272263
• PubChem SID: 162075509
• PubChem CID: 596904

CALCULATED PROPERTIES

• Acid pKa: 7.052949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2512925
• LogD (pH = 7.4): 1.7658595
• Log P: 2.2631416
• Molar Refractivity: 46.3847 cm^3
• Polarizability: 17.386862 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-132°C; 129-132°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%