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Home > Nitro Compounds > 31163-70-9
31163-70-9 | 1-Nitro-1H-1,2,3-benzotriazole
CAS No: 31163-70-9 Catalog No: AG01EUUQ MDL No:
Product Description
Catalog Number:
AG01EUUQ
Chemical Name:
1-Nitro-1H-1,2,3-benzotriazole
CAS Number:
31163-70-9
Molecular Formula:
C6H4N4O2
Molecular Weight:
164.1216
IUPAC Name:
1-nitrobenzotriazole
InChI:
InChI=1S/C6H4N4O2/c11-10(12)9-6-4-2-1-3-5(6)7-8-9/h1-4H
InChI Key:
LVLGHKHYCQJDIH-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)n1nnc2c1cccc2
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:
0
Isotope Atom Count:
0
Molecular Weight:
164.124g/mol
Monoisotopic Mass:
164.033g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Product analyses of ozone mediated nitration of benzimidazole derivatives with nitrogen dioxide: formation of 1-nitrobenzimidazoles and conversion to benzotriazoles. | Chemical & pharmaceutical bulletin 20040501 |
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