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Home> Hot Product Listed T   > T6666662
561328-70-9 structure

T6666662

Iupac Name:potassium;trifluoro(pyridin-2-yl)boranuide
CAS No.:561328-70-9
Molecular Weight:184.998
Molecular Formula:C17H11CL2NO (isomer)
Names and Identifiers
Synonyms

1-(4-cyanophenyl)-3-{[6-(2-ethoxyphenoxy)pyridin-3-yl]methyl}urea MCULE-6297350667 MOLPORT-009-072-462 Z594348602 ZINC47333739

Inchi
InChI=1S/C5H4BF3N.K/c7-6(8,9)5-3-1-2-4-10-5;/h1-4H;/q-1;+1
InChkey
VXCPQBPINNXCOS-UHFFFAOYSA-N
Canonical Smiles
[B-](C1=CC=CC=N1)(F)(F)F.[K+]
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:184.998g/mol
  • Molecular Formula:C17H11CL2NO
  • Compound Is Canonicalized:True
  • Exact Mass:185.003
  • Monoisotopic Mass:185.003
  • Complexity:119
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:12.9A^2
  • Heavy Atom Count:11
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADcYJiAYAAQAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAkHAAAAAAACADBEgQ8gJIIEACg ADBnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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