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100593-73-5 | 2,1,3-Benzoxadiazole, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-, 3-oxide
CAS No: 100593-73-5 Catalog No: AG0002FD MDL No:
Product Description
Catalog Number:
AG0002FD
Chemical Name:
2,1,3-Benzoxadiazole, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-, 3-oxide
CAS Number:
100593-73-5
Molecular Formula:
C13H6ClF3N2O3
Molecular Weight:
330.6465
IUPAC Name:
5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxido-2,1,3-benzoxadiazol-3-ium
InChI:
InChI=1S/C13H6ClF3N2O3/c14-9-5-7(13(15,16)17)1-4-12(9)21-8-2-3-10-11(6-8)19(20)22-18-10/h1-6H
InChI Key:
IQUZVKQVMIRFGF-UHFFFAOYSA-N
SMILES:
Clc1cc(ccc1Oc1ccc2c(c1)[n+]([O-])on2)C(F)(F)F
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.002g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
330.647g/mol
Monoisotopic Mass:
330.002g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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