1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-ol - CAS 656825-59-1
Catalog: |
BB068328 |
Product Name: |
1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-ol |
CAS: |
656825-59-1 |
Synonyms: |
1,4-Dimethyl-5-hydroxy-3-trifluoromethyl-1H-pyrazole |
IUPAC Name: | 2,4-dimethyl-5-(trifluoromethyl)-1H-pyrazol-3-one |
Description: | 1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-ol is an intermediate in the synthesis of (5-(Difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methanesulfonic Acid Sodium Salt (D367075), a pesticide residue in food. Related to Pyroxasulfone (P997770). |
Molecular Weight: | 180.13 |
Molecular Formula: | C6H7F3N2O |
Canonical SMILES: | CC1=C(NN(C1=O)C)C(F)(F)F |
InChI: | InChI=1S/C6H7F3N2O/c1-3-4(6(7,8)9)10-11(2)5(3)12/h10H,1-2H3 |
InChI Key: | LBGMTHDGUVSALO-UHFFFAOYSA-N |
References: | EPA: Fed. Reg., 78, 63938 (2013); EPA: Fed. Reg., 78, 46274 (2013). |
Complexity: | 256 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.05104734 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.05104734 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 32.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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