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CAS No.: | 70965-23-0 |
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Name: | methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C5H6N4O4 |
Molecular Weight: | 186.127 |
Synonyms: | AK 2079;NSC 321250; |
Density: | 1.64g/cm3 |
Melting Point: | 108 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 394.9 °C at 760 mmHg |
Flash Point: | 192.6 °C |
PSA: | 102.83000 |
LogP: | -0.11750 |
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The 1H-1,2,4-Triazole-1-aceticacid, 3-nitro-, methyl ester, with CAS registry number 70965-23-0, has the systematic name of methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate. And its IUPAC name is methyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate. What's more, the chemical formula of this chemical is C5H6N4O4.
Physical properties of 1H-1,2,4-Triazole-1-aceticacid, 3-nitro-, methyl ester: (1)ACD/LogP: -0.38; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 102.83 Å2; (7)Index of Refraction: 1.641; (8)Molar Refractivity: 40.81 cm3; (9)Molar Volume: 113 cm3; (10)Polarizability: 16.18×10-24cm3; (11)Surface Tension: 71.7 dyne/cm; (12)Density: 1.64 g/cm3; (13)Flash Point: 192.6 °C; (14)Enthalpy of Vaporization: 64.5 kJ/mol; (15)Boiling Point: 394.9 °C at 760 mmHg; (16)Vapour Pressure: 1.91E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)Cn1nc(nc1)[N+]([O-])=O
(2)InChI: InChI=1/C5H6N4O4/c1-13-4(10)2-8-3-6-5(7-8)9(11)12/h3H,2H2,1H3
(3)InChIKey: XBISXCYXLGZZFH-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C5H6N4O4/c1-13-4(10)2-8-3-6-5(7-8)9(11)12/h3H,2H2,1H3
(5)Std. InChIKey: XBISXCYXLGZZFH-UHFFFAOYSA-N