1H-1,2,4-Triazole-3-carboxylic acid, methyl ester


Chemical Name: 1H-1,2,4-Triazole-3-carboxylic acid, methyl ester
CAS Number: 4928-88-5
Product Number: AG003RJK(AGN-PC-0OAYCF)
Synonyms:
MDL No:
Molecular Formula: C4H5N3O2
Molecular Weight: 127.1014

Identification/Properties


Properties
MP:
196-199 °C(lit.)
BP:
283.9°C at 760 mmHg
Storage:
Keep in dry area;Room Temperature;
Form:
Liquid
Computed Properties
Molecular Weight:
127.103g/mol
XLogP3:
0.2
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
2
Exact Mass:
127.038g/mol
Monoisotopic Mass:
127.038g/mol
Topological Polar Surface Area:
67.9A^2
Heavy Atom Count:
9
Formal Charge:
0
Complexity:
116
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H315-H319-H335
Precautionary Statements:
P261-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum


Other Analytical Data


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