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CAS No.: | 4314-21-0 |
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Name: | 1H-1,2,3-TRIAZOLE-1-ACETIC ACID ETHYL ESTER |
Article Data: | 15 |
Molecular Structure: | |
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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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