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123895-42-1 | Benzothiazole, 2-(bromomethyl)-5-(trifluoromethyl)-
CAS No: 123895-42-1 Catalog No: AG000L81 MDL No:
Product Description
Catalog Number:
AG000L81
Chemical Name:
Benzothiazole, 2-(bromomethyl)-5-(trifluoromethyl)-
CAS Number:
123895-42-1
Molecular Formula:
C9H5BrF3NS
Molecular Weight:
296.1069
IUPAC Name:
2-(bromomethyl)-5-(trifluoromethyl)-1,3-benzothiazole
InChI:
InChI=1S/C9H5BrF3NS/c10-4-8-14-6-3-5(9(11,12)13)1-2-7(6)15-8/h1-3H,4H2
InChI Key:
KUAVZYOLZWNIMY-UHFFFAOYSA-N
SMILES:
BrCc1sc2c(n1)cc(cc2)C(F)(F)F
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.928g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
296.105g/mol
Monoisotopic Mass:
294.928g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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