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29463-74-9 | 1,3-Butanedione, 4,4,4-trifluoro-1-(thienyl)- (7CI,8CI,9CI)
CAS No: 29463-74-9 Catalog No: AG002YGT MDL No:
Product Description
Catalog Number:
AG002YGT
Chemical Name:
1,3-Butanedione, 4,4,4-trifluoro-1-(thienyl)- (7CI,8CI,9CI)
CAS Number:
29463-74-9
Molecular Formula:
C8H5F3O2S
Molecular Weight:
222.1843
IUPAC Name:
4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
InChI:
InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChI Key:
TXBBUSUXYMIVOS-UHFFFAOYSA-N
SMILES:
O=C(C(F)(F)F)CC(=O)c1cccs1
EC Number:
206-316-7
UNII:
MYQ9MNW7NI
NSC Number:
66544
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.996g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.181g/mol
Monoisotopic Mass:
221.996g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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