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177743-16-7 | 1,3-Butanedione, 2-bromo-4,4,4-trifluoro-1-(2-thienyl)-
CAS No: 177743-16-7 Catalog No: AG0025J6 MDL No:
Product Description
Catalog Number:
AG0025J6
Chemical Name:
1,3-Butanedione, 2-bromo-4,4,4-trifluoro-1-(2-thienyl)-
CAS Number:
177743-16-7
Molecular Formula:
C8H4BrF3O2S
Molecular Weight:
301.0804
IUPAC Name:
2-bromo-4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
InChI:
InChI=1S/C8H4BrF3O2S/c9-5(7(14)8(10,11)12)6(13)4-2-1-3-15-4/h1-3,5H
InChI Key:
PQVBOWIQJXWZBC-UHFFFAOYSA-N
SMILES:
BrC(C(=O)C(F)(F)F)C(=O)c1cccs1
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.907g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.077g/mol
Monoisotopic Mass:
299.907g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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