AG003EHO

113100-53-1 | 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

AG003EHO

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CAS Number	113100-53-1
Catalog Number	AG003EHO(AGN-PC-0KKX0E)
Chemical Name	1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
IUPAC Name	1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
InChI	InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChI Key	FZNKJQNEJGXCJH-UHFFFAOYSA-N
MDL Number	MFCD01936005
Molecular Formula	C6H5F3N2O2
Molecular Weight	194.1113
SMILES	O=C(C1=CN(C)N=C1C(F)(F)F)O
Synonyms	1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, 113100-53-1, 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid, 1-methyl-3-trifluoromethyl-4-pyrazolecarboxylic acid, 1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acid, 3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid, 1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, AC1MCQDZ, PubChem11402, ACMC-1BSCJ, AC1Q3YQS, KSC183Q3J, SCHEMBL353314, CTK0I3834, 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid, DTXSID20379644, FZNKJQNEJGXCJH-UHFFFAOYSA-N, 1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXY, ZINC2388286, ANW-54192, MFCD01936005, SBB053196, STL411787, TD8034, AKOS005069408, CM14146, CS-W008223, LS20856, MCULE-7333704525, QC-1216, RP11452, RTR-002512, TRA0039814, VP20065, methyltrifluoromethylpyrazolecarboxylicacid, 11M-321S, AC-27623, AJ-35497, AK-29784, AN-33428, BR-29784, EN002404, SC-53774, SY021577, DB-060270, ST2415412, TR-002512, 4CH-014584, AM20080080, BB 0260257, C2557, FT-0646863, M2628, X9037, EN300-41884, MFCD01936005 (97%), C-1381, 100M531, 1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid, I14-7619, J-504923, 1-Methyl-3-(trifluoromethyl)-4-pyrazolecarboxylic Acid, F8889-5418, Z1245537961, 3-trifluoromethyl-1-methyl-1H-pyrazol-4-ylcarboxylic acid, 3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid, 97%, C6H5F3N2O2, ACN-025507, CID2775665, A2288, 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, 97% - 1G 1g, 119083-00-0,

Complexity	218
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	194.03g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	194.113g/mol
Monoisotopic Mass	194.03g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	55.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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