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CAS No.: | 106535-16-4 |
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Name: | METHYL 2-(1H-1,2,4-TRIAZOL-1-YL)ACETATE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C5H7N3O2 |
Molecular Weight: | 141.129 |
Synonyms: | Methyl 1H-1,2,4-triazol-1-ylacetate;Methyl-2-(1H-1,2,4-triazole-1-yl) acetate;Methyl 2-(1,2,4-triazolyl)acetate; |
Density: | 1.31 g/cm3 |
Boiling Point: | 266.1 °C at 760 mmHg |
Flash Point: | 114.7 °C |
PSA: | 57.01000 |
LogP: | -0.54890 |
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The 1H-1,2,4-Triazole-1-aceticacid, methyl ester, with the CAS registry number 106535-16-4, is also known as Methyl-2-(1H-1,2,4-triazole-1-yl) acetate. This chemical's molecular formula is C5H7N3O2 and molecular weight is 141.13. What's more, its systematic name is methyl 1H-1,2,4-triazol-1-ylacetate.
Physical properties of 1H-1,2,4-Triazole-1-aceticacid, methyl ester are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 9.18; (5)ACD/KOC (pH 7.4): 9.19; (6)#H bond acceptors: 5; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 57.01 Å2; (10)Index of Refraction: 1.567; (11)Molar Refractivity: 35.15 cm3; (12)Molar Volume: 107.4 cm3; (13)Polarizability: 13.93×10-24cm3; (14)Surface Tension: 48.4 dyne/cm; (15)Density: 1.31 g/cm3; (16)Flash Point: 114.7 °C; (17)Enthalpy of Vaporization: 50.4 kJ/mol; (18)Boiling Point: 266.1 °C at 760 mmHg; (19)Vapour Pressure: 0.00883 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)Cn1ncnc1
(2)InChI: InChI=1S/C5H7N3O2/c1-10-5(9)2-8-4-6-3-7-8/h3-4H,2H2,1H3
(3)InChIKey: KRKABMNEWUTJQT-UHFFFAOYSA-N