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Name |
Methyl 3-hydroxy-5-nitrobenzoate |
EINECS | N/A |
CAS No. | 55076-32-9 | Density | 1.432 g/cm3 |
PSA | 92.35000 | LogP | 1.61020 |
Solubility | N/A | Melting Point |
154-156 °C |
Formula | C8H7NO5 | Boiling Point | 377.2 °C at 760 mmHg |
Molecular Weight | 197.147 | Flash Point | 181.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Methyl 3-hydroxy-5-nitrobenzoate;Methyl 3-nitro-5-hydroxybenzoate;NSC 44299; |
Article Data | 8 |
The Benzoic acid,3-hydroxy-5-nitro-, methyl ester, with the CAS registry number 55076-32-9, is also known as Methyl 3-nitro-5-hydroxybenzoate. This chemical's molecular formula is C8H7NO5 and molecular weight is 197.14. What's more, its systematic name is Methyl 3-hydroxy-5-nitrobenzoate.
Physical properties of Benzoic acid,3-hydroxy-5-nitro-, methyl ester are: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 81.35 Å2; (7)Index of Refraction: 1.59; (8)Molar Refractivity: 46.45 cm3; (9)Molar Volume: 137.5 cm3; (10)Polarizability: 18.41×10-24 cm3; (11)Surface Tension: 59.7 dyne/cm; (12)Density: 1.432 g/cm3; (13)Flash Point: 181.9 °C; (14)Enthalpy of Vaporization: 64.94 kJ/mol; (15)Boiling Point: 377.2 °C at 760 mmHg; (16)Vapour Pressure: 3.17E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by methanol and 3-hydroxy-5-nitro-benzoic acid at the ambient temperature. This reaction will need reagent AcCl with the reaction time of 18 hours. The yield is about 82.4%.
Uses of Benzoic acid,3-hydroxy-5-nitro-, methyl ester: it can be used to produce methyl a-(tert-butoxycarbonyl)-5-nitro-m-anisate by heating. It will need reagent NaH and solvent tetrahydrofuran with the reaction time of 8 hours. The yield is about 81%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(O)c1)C(=O)OC
(2)InChI: InChI=1S/C8H7NO5/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,10H,1H3
(3)InChIKey: HTYJYEKZUXJKKW-UHFFFAOYSA-N