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Home > Fluorides > 1185240-33-8
1185240-33-8 | Sodium 1,1,1-trifluoro-4-(4-imidazol-1-yl-phenyl) -4-oxo-but-2-en-2-olate
CAS No: 1185240-33-8 Catalog No: AG01F2AE MDL No:
Product Description
Catalog Number:
AG01F2AE
Chemical Name:
Sodium 1,1,1-trifluoro-4-(4-imidazol-1-yl-phenyl) -4-oxo-but-2-en-2-olate
CAS Number:
1185240-33-8
Molecular Formula:
C13H8F3N2NaO2
Molecular Weight:
304.1998
IUPAC Name:
sodium;(E)-1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate
InChI:
InChI=1S/C13H9F3N2O2.Na/c14-13(15,16)12(20)7-11(19)9-1-3-10(4-2-9)18-6-5-17-8-18;/h1-8,20H;/q;+1/p-1/b12-7+;
InChI Key:
AFGLFUKFCLULLV-RRAJOLSVSA-M
SMILES:
[O-]/C(=C/C(=O)c1ccc(cc1)n1cncc1)/C(F)(F)F.[Na+]
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
304.044g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
304.204g/mol
Monoisotopic Mass:
304.044g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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