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129109-18-8 | 3-Pyridazinecarboxylic acid, 4-chloro-1,6-dihydro-6-oxo-1-[3-(trifluoromethyl)phenyl]-, methyl ester
CAS No: 129109-18-8 Catalog No: AG000YUJ MDL No:MFCD00141148
Product Description
Catalog Number:
AG000YUJ
Chemical Name:
3-Pyridazinecarboxylic acid, 4-chloro-1,6-dihydro-6-oxo-1-[3-(trifluoromethyl)phenyl]-, methyl ester
CAS Number:
129109-18-8
Molecular Formula:
C13H8ClF3N2O3
Molecular Weight:
332.6624
MDL Number:
MFCD00141148
IUPAC Name:
methyl 4-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
InChI:
InChI=1S/C13H8ClF3N2O3/c1-22-12(21)11-9(14)6-10(20)19(18-11)8-4-2-3-7(5-8)13(15,16)17/h2-6H,1H3
InChI Key:
HGSUELJOTQHWLL-UHFFFAOYSA-N
SMILES:
COC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)cc1Cl
Properties
Complexity:
545
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.018g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
332.663g/mol
Monoisotopic Mass:
332.018g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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