1H-Benzotriazole, 1-(isocyanomethyl)-


Chemical Name: 1H-Benzotriazole, 1-(isocyanomethyl)-
CAS Number: 87022-42-2
Product Number: AG003D3D(AGN-PC-0L0PB3)
Synonyms:
MDL No:
Molecular Formula: C8H6N4
Molecular Weight: 158.1600

Identification/Properties


Computed Properties
Molecular Weight:
158.164g/mol
XLogP3:
1.2
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
1
Exact Mass:
158.059g/mol
Monoisotopic Mass:
158.059g/mol
Topological Polar Surface Area:
35.1A^2
Heavy Atom Count:
12
Formal Charge:
0
Complexity:
206
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+H312+H332-H315-H319-H335
Precautionary Statements:
P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P322-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Class:
-
Packing Group:
-

NMR Spectrum


Other Analytical Data


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