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Home> Hot Product Listed T   > T6651049
112055-34-2 structure

T6651049

Iupac Name:ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
CAS No.:112055-34-2
Molecular Weight:284.238
Molecular Formula:C5H3CL3N4 (isomer)
Names and Identifiers
Synonyms

1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-[2-(4-methoxyphenoxy)ethyl]piperazine MCULE-6236503235 MOLPORT-009-169-951 Z285608946 ZINC48324406

Inchi
InChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChkey
ZJGRCTISRZQYRY-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)C(F)(F)F
Properties
Vapour
3.23E-05mmHg at 25°C
Refractive Index
1.524
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:284.238g/mol
  • Molecular Formula:C5H3CL3N4
  • Compound Is Canonicalized:True
  • Exact Mass:284.077
  • Monoisotopic Mass:284.077
  • Complexity:343
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:44.1A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMYAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwAIAAAADAjhnhY+yJIIBACq AzT3TACSBCAlggAYmCEgbNgIJvrA8dmGtYhmiADI6ccQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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