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Name |
1-Methyl-3-nitrophthalate |
EINECS | N/A |
CAS No. | 21606-04-2 | Density | 1.484 g/cm3 |
PSA | 109.42000 | LogP | 1.60280 |
Solubility | N/A | Melting Point |
160.0 to 164.0 °C |
Formula | C9H7NO6 | Boiling Point | 409.199 °C at 760 mmHg |
Molecular Weight | 225.158 | Flash Point | 201.277 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Phthalicacid, 3-nitro-, 1-methyl ester (8CI);2-Methoxycarbonyl-6-nitrobenzoic acid;Methyl 2-carboxy-3-nitrobenzoate;1-Methyl-3-nitrophthalate; |
Article Data | 11 |
The 1-Methyl-3-nitrophthalate, with the CAS registry number 21606-04-2, is also known as Methyl 2-carboxy-3-nitrobenzoate. This chemical's molecular formula is C9H7NO6 and molecular weight is 225.16. What's more, its systematic name is 2-(Methoxycarbonyl)-6-nitrobenzoic acid.
Physical properties of 1-Methyl-3-nitrophthalate are: (1)ACD/LogP: 0.866; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.16; (4)ACD/LogD (pH 7.4): -2.28; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 109.42 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 51.502 cm3; (15)Molar Volume: 151.697 cm3; (16)Polarizability: 20.417×10-24cm3; (17)Surface Tension: 64.4 dyne/cm; (18)Density: 1.484 g/cm3; (19)Flash Point: 201.277 °C; (20)Enthalpy of Vaporization: 69.734 kJ/mol; (21)Boiling Point: 409.199 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by methanol and 3-nitro-phthalic acid by heating. This reaction will need reagent HCl and solvent methanol. The yield is about 77%.
Uses of 1-Methyl-3-nitrophthalate: it can be used to produce 3-amino-phthalic acid-1-methyl ester at the ambient temperature. It will need reagent H2 and solvent methanol with the reaction time of 8 hours. This reaction will also need catalyst 5percent Pd/C. The yield is about 92%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cccc(c1C(=O)O)C(=O)OC
(2)Std. InChI: InChI=1S/C9H7NO6/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12/h2-4H,1H3,(H,11,12)
(3)Std. InChIKey: DJMQLZPEBHSABD-UHFFFAOYSA-N