4H-benzotriazole-5-carboxylic acid


Chemical Name: 4H-benzotriazole-5-carboxylic acid
CAS Number: 23814-12-2
Product Number: AG003O2X(AGN-PC-09TD8G)
Synonyms:
MDL No: MFCD00012318
Molecular Formula: C7H5N3O2
Molecular Weight: 163.1335

Identification/Properties


Properties
MP:
305 °C
BP:
455.9°C at 760 mmHg
Storage:
Room Temperature;Inert atmosphere;
Form:
Solid
Computed Properties
Molecular Weight:
163.136g/mol
XLogP3:
0.5
Hydrogen Bond Donor Count:
2
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
1
Exact Mass:
163.038g/mol
Monoisotopic Mass:
163.038g/mol
Topological Polar Surface Area:
78.9A^2
Heavy Atom Count:
12
Formal Charge:
0
Complexity:
197
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


NMR Spectrum


Other Analytical Data


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