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Home > Fluorides > 1197240-29-1
1197240-29-1 | Sodium 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,1-difluoro-4-oxo-but-2-en-2-olate
CAS No: 1197240-29-1 Catalog No: AG01F2CQ MDL No:
Product Description
Catalog Number:
AG01F2CQ
Chemical Name:
Sodium 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,1-difluoro-4-oxo-but-2-en-2-olate
CAS Number:
1197240-29-1
Molecular Formula:
C10H11F2N2NaO2
Molecular Weight:
252.1931
IUPAC Name:
sodium;(E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate
InChI:
InChI=1S/C10H12F2N2O2.Na/c1-3-14-5-7(6(2)13-14)8(15)4-9(16)10(11)12;/h4-5,10,16H,3H2,1-2H3;/q;+1/p-1/b9-4+;
InChI Key:
KJRFRVHLGOICAP-JOKMOOFLSA-M
SMILES:
CCn1cc(c(n1)C)C(=O)/C=C(\C(F)F)/[O-].[Na+]
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
252.069g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.197g/mol
Monoisotopic Mass:
252.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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