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4314-21-0

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Basic Information
CAS No.: 4314-21-0
Name: 1H-1,2,3-TRIAZOLE-1-ACETIC ACID ETHYL ESTER
Article Data: 15
Molecular Structure:
Molecular Structure of 4314-21-0 (1H-1,2,3-TRIAZOLE-1-ACETIC ACID ETHYL ESTER)
Formula: C6H9N3O2
Molecular Weight: 155.15
Synonyms: ([1,2,3]Triazol-1-yl)aceticacid ethyl ester;1H-Pentazole-1-acetic acid, ethyl ester;Ethyl 1H-pentazol-1-ylacetate;
Density: 1.55 g/cm3
Boiling Point: 268.9 °C at 760 mmHg
Flash Point: 116.4 °C
PSA: 57.01000
LogP: -0.15880
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Specification

The 1H-1,2,3-Triazole-1-acetic aicd ethyl ester, with the CAS registry number 4314-21-0, is also known as 1H-Pentazole-1-acetic acid, ethyl ester. This chemical's molecular formula is C6H9N3O2 and molecular weight is 155.15. What's more, its systematic name is ethyl 2-(pentazol-1-yl)acetate.

Physical properties of 1H-1,2,3-Triazole-1-acetic aicd ethyl ester are: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 7; (3)#H bond donors: 0; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 82.79 Å2; (6)Index of Refraction: 1.646; (7)Molar Refractivity: 36.65 cm3; (8)Molar Volume: 100.8 cm3; (9)Polarizability: 14.53×10-24cm3; (10)Surface Tension: 63.2 dyne/cm; (11)Density: 1.55 g/cm3; (12)Flash Point: 116.4 °C; (13)Enthalpy of Vaporization: 50.7 kJ/mol; (14)Boiling Point: 268.9 °C at 760 mmHg; (15)Vapour Pressure: 0.00749 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)Cn1nnnn1
(2)InChI: InChI=1S/C4H7N5O2/c1-2-11-4(10)3-9-7-5-6-8-9/h2-3H2,1H3
(3)InChIKey: IVUXLWYMCNDIGB-UHFFFAOYSA-N