5-[4-Bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic Acid - CAS 174514-08-0
Catalog: |
BB071955 |
Product Name: |
5-[4-Bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic Acid |
CAS: |
174514-08-0 |
Synonyms: |
5-[4-Bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic Acid |
IUPAC Name: | 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid |
Description: | 5-[4-Bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic Acid is an intermediate in the synthesis of Fluazolate (F407500), the active ingredient in the preparation of agrochemicals and drugs in amorphous form. |
Molecular Weight: | 401.54 |
Molecular Formula: | C12H6BrClF4N2O2 |
Canonical SMILES: | CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)C(=O)O)Br)C(F)(F)F |
InChI: | InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22) |
InChI Key: | YNMHKERYELPEEF-UHFFFAOYSA-N |
Melting Point: | 172-173°C |
Solubility: | Chloroform (Slightly), Methanol (Slightly) |
Appearance: | Off-White Solid |
Storage: | -20°C |
Complexity: | 442 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 399.92373 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 399.92373 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.8 |
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