1H-1,2,4-Triazole-1-aceticacid, 3-nitro-, methyl ester supplier

Name
methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate
EINECS
CAS No. 70965-23-0
Article Data2
CAS DataBase
Density 1.64g/cm³
Solubility
Melting Point 108 °C(Solv: ethanol (64-17-5))
Formula C₅H₆N₄O₄
Boiling Point 394.9 °C at 760 mmHg
Molecular Weight 186.127
Flash Point 192.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms AK 2079;NSC 321250;
PSA 102.83000
LogP -0.11750

1H-1,2,4-Triazole-1-aceticacid, 3-nitro-, methyl ester Specification

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

Product Name

methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate

1H-1,2,4-Triazole-1-aceticacid, 3-nitro-, methyl ester Specification

Related Products

Hot Products