methyl 2-hydroxy-5-nitrobenzoate

• ChemBase ID: 287348
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: COC(=O)c1c(O)ccc(c1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,10H,1H3
• InChIKey: UUBFELFUKFJSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-nitrobenzoate
• Synonyms: 2-Hydroxy-5-nitrobenzoic acid methyl ester; Methyl 5-nitrosalicylate; Methyl 2-hydroxy-5-nitrobenzoate; Methyl 2-hydroxy-5-nitrobenzoate; 2-羟基-5-硝基苯甲酸甲酯

Database IDs

• CAS Number: 17302-46-4
• EC Number: 241-330-7
• MDL Number: MFCD00024695
• PubChem SID: 180672879
• PubChem CID: 87041

CALCULATED PROPERTIES

• Acid pKa: 7.375943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2574563
• LogD (pH = 7.4): 1.9543
• Log P: 2.2631416
• Molar Refractivity: 46.3847 cm^3
• Polarizability: 17.383694 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117°C

Safety Information

• 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%