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Home > Fluorides > 1033591-96-6
1033591-96-6 | "1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethane-1,1-diol"
CAS No: 1033591-96-6 Catalog No: AG01FM6J MDL No:MFCD10630861
Product Description
Catalog Number:
AG01FM6J
Chemical Name:
"1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethane-1,1-diol"
CAS Number:
1033591-96-6
Molecular Formula:
C9H6F3NO2S
Molecular Weight:
249.2096
MDL Number:
MFCD10630861
IUPAC Name:
1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
InChI:
InChI=1S/C9H6F3NO2S/c10-9(11,12)8(14,15)7-13-5-3-1-2-4-6(5)16-7/h1-4,14-15H
InChI Key:
SXPMFEYSESOCLL-UHFFFAOYSA-N
SMILES:
FC(C(c1nc2c(s1)cccc2)(O)O)(F)F
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.007g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
249.207g/mol
Monoisotopic Mass:
249.007g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
81.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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