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13091-80-0 | 1H-Benzotriazole, 5-chloro-7-nitro-
CAS No: 13091-80-0 Catalog No: AG000V3M MDL No:
Product Description
Catalog Number:
AG000V3M
Chemical Name:
1H-Benzotriazole, 5-chloro-7-nitro-
CAS Number:
13091-80-0
Molecular Formula:
C6H3ClN4O2
Molecular Weight:
198.5666
IUPAC Name:
6-chloro-4-nitro-2H-benzotriazole
InChI:
InChI=1S/C6H3ClN4O2/c7-3-1-4-6(9-10-8-4)5(2-3)11(12)13/h1-2H,(H,8,9,10)
InChI Key:
HRBBUEDJKCLTQE-UHFFFAOYSA-N
SMILES:
Clc1cc2nn[nH]c2c(c1)[N+](=O)[O-]
EC Number:
236-003-0
NSC Number:
509702
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.994g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.566g/mol
Monoisotopic Mass:
197.994g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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