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| CAS No.: | 6960-46-9 |
|---|---|
| Name: | Ethyl 7-nitroindole-2-carboxylate |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C11H10N2O4 |
| Molecular Weight: | 234.211 |
| Synonyms: | Indole-2-carboxylicacid, 7-nitro-, ethyl ester (6CI,8CI);Ethyl 7-nitro-1H-indole-2-carboxylate;Ethyl 7-nitroindole-2-carboxylate;NSC 69878; |
| Density: | 1.393 g/cm3 |
| Melting Point: | 90-96 °C |
| Boiling Point: | 429.5 °C at 760 mmHg |
| Flash Point: | 213.5 °C |
| Solubility: | negligible |
| Appearance: | yellow to brown powder |
| Hazard Symbols: |
 Xi
|
| Safety: | 24/25 |
| PSA: | 87.91000 |
| LogP: | 2.77600 |
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Specification
The Ethyl 7-nitroindole-2-carboxylate is an organic compound with the formula C11H10N2O4. The IUPAC name of this chemical is ethyl 7-nitro-1H-indole-2-carboxylate. With the CAS registry number 6960-46-9, it is also named as 1H-Indole-2-carboxylic acid, 7-nitro-, ethyl ester. Besides, it is a yellow to brown powder, which should be stored in closed, cool, dry place.
Physical properties about Ethyl 7-nitroindole-2-carboxylate are: (1)ACD/LogP: 3.59; (2)#H bond acceptors: 6; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 77.05 Å2; (6)Index of Refraction: 1.652; (7)Molar Refractivity: 61.48 cm3; (8)Molar Volume: 168.1 cm3; (9)Polarizability: 24.37×10-24cm3; (10)Surface Tension: 61.5 dyne/cm; (11)Density: 1.393 g/cm3; (12)Flash Point: 213.5 °C; (13)Enthalpy of Vaporization: 68.48 kJ/mol; (14)Boiling Point: 429.5 °C at 760 mmHg; (15)Vapour Pressure: 1.4E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by (E)-ethyl pyruvate 2-(2-nitrophenyl)hydrazone. This reaction will need reagent PPA. The reaction time is 30 min with reaction temperature of 120 °C. The yield is about 78%.
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Uses of Ethyl 7-nitroindole-2-carboxylate: it can be used to produce 7-amino-indole-2-carboxylic acid ethyl ester. It will need reagent H2 and solvent methanol with reaction time of 8 hours. The yield is about 81%.
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You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc2c1nc(c2)C(=O)OCC
(2)InChI: InChI=1/C11H10N2O4/c1-2-17-11(14)8-6-7-4-3-5-9(13(15)16)10(7)12-8/h3-6,12H,2H2,1H3
(3)InChIKey: GTZAIVBXGPLYGD-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C11H10N2O4/c1-2-17-11(14)8-6-7-4-3-5-9(13(15)16)10(7)12-8/h3-6,12H,2H2,1H3
(5)Std. InChIKey: GTZAIVBXGPLYGD-UHFFFAOYSA-N