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182131-50-6 | 1-Butanone, 2-bromo-4,4,4-trifluoro-3,3-dihydroxy-1-(2-thienyl)-
CAS No: 182131-50-6 Catalog No: AG0023E9 MDL No:
Product Description
Catalog Number:
AG0023E9
Chemical Name:
1-Butanone, 2-bromo-4,4,4-trifluoro-3,3-dihydroxy-1-(2-thienyl)-
CAS Number:
182131-50-6
Molecular Formula:
C8H6BrF3O3S
Molecular Weight:
319.0956
IUPAC Name:
2-bromo-4,4,4-trifluoro-3,3-dihydroxy-1-thiophen-2-ylbutan-1-one
InChI:
InChI=1S/C8H6BrF3O3S/c9-6(7(14,15)8(10,11)12)5(13)4-2-1-3-16-4/h1-3,6,14-15H
InChI Key:
ACOPGDFDXPPWFE-UHFFFAOYSA-N
SMILES:
BrC(C(C(F)(F)F)(O)O)C(=O)c1cccs1
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.917g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
319.092g/mol
Monoisotopic Mass:
317.917g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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