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CAS No.: | 89942-77-8 |
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Name: | Methyl 3-hydroxy-2-nitrobenzoate |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C8H7NO5 |
Molecular Weight: | 197.147 |
Synonyms: | Benzoic acid, 3-hydroxy-2-nitro-, methyl ester; |
Density: | 1.433 g/cm3 |
Melting Point: | 108-110℃ |
Boiling Point: | 309.958 °C at 760 mmHg |
Flash Point: | 141.258 °C |
PSA: | 92.35000 |
LogP: | 1.61020 |
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The Methyl 3-hydroxy-2-nitrobenzoate, with the CAS registry number 89942-77-8, is also known as Benzoic acid, 3-hydroxy-2-nitro-, methyl ester. It belongs to the product category of Aromatic Esters. This chemical's molecular formula is C8H7NO5 and molecular weight is 197.03. What's more, its IUPAC name is the same with its product name.
Physical properties about Methyl 3-hydroxy-2-nitrobenzoate are: (1)ACD/LogP: 1.847; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 13.17; (6)ACD/BCF (pH 7.4): 1.30; (7)ACD/KOC (pH 5.5): 212.55; (8)ACD/KOC (pH 7.4): 20.95; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 92.35 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 46.453 cm3; (15)Molar Volume: 137.598 cm3; (16)Polarizability: 18.415×10-24 cm3; (17)Surface Tension: 59.79 dyne/cm; (18)Density: 1.433 g/cm3; (19)Flash Point: 141.258 °C; (20)Enthalpy of Vaporization: 57.273 kJ/mol; (21)Boiling Point: 309.958 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=N(=O)c1c(cccc1O)C(=O)OC
(2) InChI: InChI=1S/C8H7NO5/c1-14-8(11)5-3-2-4-6(10)7(5)9(12)13/h2-4,10H,1H3
(3) InChIKey: FHCNMPYMCKHBTK-UHFFFAOYSA-N