2-Chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzoic Acid - CAS 177489-17-7
Catalog: |
BB062338 |
Product Name: |
2-Chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzoic Acid |
CAS: |
177489-17-7 |
Synonyms: |
5-[1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic Acid |
IUPAC Name: | 2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid |
Description: | 2-Chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzoic 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: | 322.64 |
Molecular Formula: | C12H7ClF4N2O2 |
Canonical SMILES: | CN1C(=CC(=N1)C2=CC(=C(C=C2F)Cl)C(=O)O)C(F)(F)F |
InChI: | InChI=1S/C12H7ClF4N2O2/c1-19-10(12(15,16)17)4-9(18-19)6-2-5(11(20)21)7(13)3-8(6)14/h2-4H,1H3,(H,20,21) |
InChI Key: | HQQFSYCAXAZRTJ-UHFFFAOYSA-N |
Melting Point: | 196-198°C |
Solubility: | DMSO (Slightly), Methanol (Slightly) |
Appearance: | White to Off-White Solid |
Storage: | Hygroscopic, -20°C Freezer, Under inert atmosphere |
Complexity: | 409 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 322.0132178 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 322.0132178 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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