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128455-63-0 | 1H-Pyrazole-4-carboxylic acid, 5-chloro-1-methyl-3-(trifluoromethyl)-
CAS No: 128455-63-0 Catalog No: AG000Y3R MDL No:MFCD00215443
Product Description
Catalog Number:
AG000Y3R
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 5-chloro-1-methyl-3-(trifluoromethyl)-
CAS Number:
128455-63-0
Molecular Formula:
C6H4ClF3N2O2
Molecular Weight:
228.5564
MDL Number:
MFCD00215443
IUPAC Name:
5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
InChI:
InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
InChI Key:
IKGVBNQPAJOSFP-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(Cl)n(nc1C(F)(F)F)C
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.991g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.555g/mol
Monoisotopic Mass:
227.991g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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