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139964-70-8 | 2-Butenoic acid, 3-bromo-4,4,4-trifluoro-, ethyl ester, (Z)- (9CI)
CAS No: 139964-70-8 Catalog No: AG001BW5 MDL No:
Product Description
Catalog Number:
AG001BW5
Chemical Name:
2-Butenoic acid, 3-bromo-4,4,4-trifluoro-, ethyl ester, (Z)- (9CI)
CAS Number:
139964-70-8
Molecular Formula:
C6H6BrF3O2
Molecular Weight:
247.0098
IUPAC Name:
ethyl 3-bromo-4,4,4-trifluorobut-2-enoate
InChI:
InChI=1S/C6H6BrF3O2/c1-2-12-5(11)3-4(7)6(8,9)10/h3H,2H2,1H3
InChI Key:
ZYNHJBUDYSEHCY-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C=C(/C(F)(F)F)\Br
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.95g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.011g/mol
Monoisotopic Mass:
245.95g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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