1H-Benzotriazole-5-carboxylic acid, methyl ester


Chemical Name: 1H-Benzotriazole-5-carboxylic acid, methyl ester
CAS Number: 113053-50-2
Product Number: AG007RG4(AGN-PC-0NY2HO)
Synonyms:
MDL No:
Molecular Formula: C8H7N3O2
Molecular Weight: 177.1601

Identification/Properties


Computed Properties
Molecular Weight:
177.163g/mol
XLogP3:
0.9
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
2
Exact Mass:
177.054g/mol
Monoisotopic Mass:
177.054g/mol
Topological Polar Surface Area:
67.9A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
210
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#:
-
Hazard Statements:
H302-H315-H319-H335
Precautionary Statements:
P261-P305+P351+P338
Class:
-
Packing Group:
-

NMR Spectrum


Other Analytical Data


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