5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole - CAS 120068-79-3
Catalog: |
BB004704 |
Product Name: |
5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole |
CAS: |
120068-79-3 |
Synonyms: |
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-pyrazolecarbonitrile; 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile |
IUPAC Name: | 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile |
Description: | 5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole (CAS# 120068-79-3) is an intermediate in the synthesis of Fipronil (F342200), which is a GABA receptor antagonists and insecticides. |
Molecular Weight: | 321.09 |
Molecular Formula: | C11H5Cl2F3N4 |
Canonical SMILES: | C1=C(C=C(C(=C1Cl)N2C(=CC(=N2)C#N)N)Cl)C(F)(F)F |
InChI: | InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2 |
InChI Key: | QPZYPAMYHBOUTC-UHFFFAOYSA-N |
Boiling Point: | 433 °C at 760 mmHg |
Density: | 1.65 g/cm3 |
Storage: | Keep in dark place, Inert atmosphere, 2-8 °C |
MDL: | MFCD00227537 |
LogP: | 4.23298 |
GHS Hazard Statement: | H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
Precautionary Statement: | P273, P391, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113480482-A | Synthetic method of fipronil intermediate | 20210705 |
CN-113248439-A | Synthesis method of pyrazole disulfide | 20210609 |
CN-113149909-A | Preparation method of 5-amino-3-cyano-1- (2, 6-dichloro-4-trifluoromethyl-phenyl) pyrazole disulfide | 20210324 |
CN-113149873-A | Preparation method of trifluoromethyl sulfinyl chloride | 20210310 |
CN-112480010-A | Method for preparing urethane and diethyl carbonate | 20201202 |
PMID | Publication Date | Title | Journal |
22259391 | 20120101 | 2-Chloro-N-{3-cyano-1-[2,6-dichloro-4-(trifluoro-meth-yl)phen-yl]-1H-pyrazol-5-yl}acetamide | Acta crystallographica. Section E, Structure reports online |
Complexity: | 398 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 319.9843361 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 319.9843361 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 67.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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