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21635-99-4

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Basic Information
CAS No.: 21635-99-4
Name: Ethyl 5-cyano-1H-pyrrole-2-carboxylate
Article Data: 3
Molecular Structure:
Molecular Structure of 21635-99-4 (Ethyl 5-cyano-1H-pyrrole-2-carboxylate)
Formula: C8H8N2O2
Molecular Weight: 164.164
Synonyms: Pyrrole-2-carboxylicacid, 5-cyano-, ethyl ester (8CI);Ethyl 5-cyano-1H-pyrrole-2-carboxylate;
Density: 1.24 g/cm3
Boiling Point: 328.9 °C at 760 mmHg
Flash Point: 152.7 °C
PSA: 65.88000
LogP: 1.06308
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Specification

The Ethyl 5-cyano-1H-pyrrole-2-carboxylate, with the CAS registry number 21635-99-4, is also known as 5-Cyano-1H-pyrrole-2-carboxylic acid ethyl ester. It belongs to the product category of Glycinescaffold. This chemical's molecular formula is C8H8N2O2 and formula weight is 164.16. What's more, its systematic name is called ethyl 5-cyano-1H-pyrrole-2-carboxylate.

Physical properties of Ethyl 5-cyano-1H-pyrrole-2-carboxylate: (1)ACD/LogP: 2.29; (2)ACD/LogD (pH 5.5): 2.29; (3)ACD/LogD (pH 7.4): 2.29; (4)#H bond acceptors: 4; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 3; (7)Polar Surface Area: 65.88 Å2; (8)Index of Refraction: 1.532; (9)Molar Refractivity: 40.98 cm3; (10)Molar Volume: 132.2 cm3; (11)Surface Tension: 53.8 dyne/cm; (12)Density: 1.24 g/cm3; (13)Flash Point: 152.7 °C; (14)Enthalpy of Vaporization: 57.14 kJ/mol; (15)Boiling Point: 328.9 °C at 760 mmHg; (16)Vapour Pressure: 0.000183 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(n1)C(=O)OCC
(2)InChI: InChI=1/C8H8N2O2/c1-2-12-8(11)7-4-3-6(5-9)10-7/h3-4,10H,2H2,1H3
(3)InChIKey: OTHVTCUDJVHQDP-UHFFFAOYAF