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| CAS No.: | 7126-57-0 |
|---|---|
| Name: | ethyl 4-formyl-1H-pyrrole-2-carboxylate |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C8H9NO3 |
| Molecular Weight: | 167.164 |
| Synonyms: | Pyrrole-2-carboxylicacid, 4-formyl-, ethyl ester (7CI,8CI);2-Ethoxycarbonyl-4-formylpyrrole;4-Formylpyrrole-2-carboxylic acid ethyl ester;Ethyl4-formyl-2-pyrrolecarboxylate;NSC 272668;ethyl 4-formyl-1H-pyrrole-2-carboxylate; |
| Density: | 1.249 g/cm3 |
| Boiling Point: | 335.2 °C at 760 mmHg |
| Flash Point: | 156.5 °C |
| PSA: | 59.16000 |
| LogP: | 1.00390 |
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Specification
The Ethyl 4-formyl-1H-pyrrole-2-carboxylate, with the cas registry number 7126-57-0, is also called 1H-pyrrole-2-carboxylic acid, 4-formyl-, ethyl ester. It belongs to the category of chiral chemicals. And the molecular formula of the chemical is C8H9NO3.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 48.3 Å2; (7)Index of Refraction: 1.569; (8)Molar Refractivity: 43.84 cm3; (9)Molar Volume: 133.8 cm3; (10)Polarizability: 17.38×10-24cm3; (11)Surface Tension: 50.4 dyne/cm; (12)Density: 1.249 g/cm3; (13)Flash Point: 156.5 °C; (14)Enthalpy of Vaporization: 57.82 kJ/mol; (15)Boiling Point: 335.2 °C at 760 mmHg; (16)Vapour Pressure: 0.000122 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)c1cc(C=O)cn1
(2)InChI: InChI=1/C8H9NO3/c1-2-12-8(11)7-3-6(5-10)4-9-7/h3-5,9H,2H2,1H3
(3)InChIKey: WVSAWXIWWNJTAV-UHFFFAOYAX