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

Name
METHYL 2-(1H-1,2,4-TRIAZOL-1-YL)ACETATE
EINECS
CAS No. 106535-16-4
Article Data5
CAS DataBase
Density 1.31 g/cm³
Solubility
Melting Point
Formula C₅H₇N₃O₂
Boiling Point 266.1 °C at 760 mmHg
Molecular Weight 141.129
Flash Point 114.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 57.01000
LogP -0.54890

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

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

Product Name

METHYL 2-(1H-1,2,4-TRIAZOL-1-YL)ACETATE

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

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