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Home Nitros 1H-Benzotriazole, 6-nitro-

1H-Benzotriazole, 6-nitro-

CAS No.:
2338-12-7
Catalog Number:
AG002N1C
Molecular Formula:
C6H4N4O2
Molecular Weight:
164.1216
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Product Description
Catalog Number:
AG002N1C
Chemical Name:
1H-Benzotriazole, 6-nitro-
CAS Number:
2338-12-7
Molecular Formula:
C6H4N4O2
Molecular Weight:
164.1216
MDL Number:
MFCD00005701
IUPAC Name:
5-nitro-2H-benzotriazole
InChI:
InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
InChI Key:
AOCDQWRMYHJTMY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2c(c1)[nH]nn2
EC Number:
219-047-5
UN Number:
0385
Properties
Complexity:
193  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.033g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
164.124g/mol
Monoisotopic Mass:
164.033g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Structure-activity relationships for the binding of ligands to xanthine or guanine phosphoribosyl-transferase from Toxoplasma gondii. Biochemical pharmacology 19951109
Properties