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Home > Fluorides > 100831-20-7
100831-20-7 | 2(3H)-Benzothiazolone, 4-(trifluoromethyl)-
CAS No: 100831-20-7 Catalog No: AG0002Z6 MDL No:
Product Description
Catalog Number:
AG0002Z6
Chemical Name:
2(3H)-Benzothiazolone, 4-(trifluoromethyl)-
CAS Number:
100831-20-7
Molecular Formula:
C8H4F3NOS
Molecular Weight:
219.1837
IUPAC Name:
4-(trifluoromethyl)-3H-1,3-benzothiazol-2-one
InChI:
InChI=1S/C8H4F3NOS/c9-8(10,11)4-2-1-3-5-6(4)12-7(13)14-5/h1-3H,(H,12,13)
InChI Key:
HNXMKCIGIPOYCO-UHFFFAOYSA-N
SMILES:
O=c1sc2c([nH]1)c(ccc2)C(F)(F)F
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.997g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.181g/mol
Monoisotopic Mass:
218.997g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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