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| CAS No.: | 36131-46-1 |
|---|---|
| Name: | Ethyl 5-nitro-1H-pyrrole-2-carboxylate |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C7H8N2O4 |
| Molecular Weight: | 184.152 |
| Synonyms: | 1H-Pyrrole-2-carboxylic acid, 5-nitro-, ethyl ester; |
| Density: | 1.374 g/cm3 |
| Boiling Point: | 347.7 °C at 760 mmHg |
| Flash Point: | 164.1 °C |
| PSA: | 87.91000 |
| LogP: | 1.62280 |
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Specification
The Ethyl 5-nitro-1H-pyrrole-2-carboxylate, with the CAS registry number 36131-46-1, is also known as 1H-Pyrrole-2-carboxylic acid, 5-nitro-, ethyl ester. This chemical's molecular formula is C7H8N2O4 and molecular weight is 184.14942. What's more, its IUPAC name is Ethyl 5-nitro-1H-pyrrole-2-carboxylate.
Physical properties about Ethyl 5-nitro-1H-pyrrole-2-carboxylate are: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.35; (5)#H bond acceptors: 6; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 87.91 Å2; (9)Index of Refraction: 1.564; (10)Molar Refractivity: 43.63 cm3; (11)Molar Volume: 133.9 cm3; (12)Polarizability: 17.29×10-24 cm3; (13)Surface Tension: 56.2 dyne/cm; (14)Density: 1.374 g/cm3; (15)Flash Point: 164.1 °C; (16)Enthalpy of Vaporization: 59.21 kJ/mol; (17)Boiling Point: 347.7 °C at 760 mmHg; (18)Vapour Pressure: 5.27E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1ccc(n1)[N+](=O)[O-]
(2) InChI: InChI=1/C7H8N2O4/c1-2-13-7(10)5-3-4-6(8-5)9(11)12/h3-4,8H,2H2,1H3
(3) InChIKey: CVUNOXYEWWXPCU-UHFFFAOYAM