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Home> Hot Product Listed P   > Pyridinium,1-(1-benzoylpropyl)-, iodide (1:1)
25650-56-0 structure

Pyridinium,1-(1-benzoylpropyl)-, iodide (1:1)

CAS No.:25650-56-0
Molecular Weight:271.316
Molecular Formula:C13H10BRN (isomer)
Names and Identifiers
Synonyms

1-(1-oxo-1-phenylbutan-2-yl)pyridin-1-ium iodide 1-phenyl-2-pyridin-1-ium-1-ylbutan-1-one,iodide DTXSID90636852 HE078897 NSC 33646 nsc33646 nsc-33646 Pyridinium,1-(1-benzoylpropyl)-, iodide (9CI)

Inchi
InChI=1S/C16H17NO3/c1-9(10-5-3-2-4-6-10)16(18)19-11-7-12-14-15(20-14)13(8-11)17-12/h2-6,11-15,17H,1,7-8H2
InChkey
UPWMWFSEBOFTNA-UHFFFAOYSA-N
Canonical Smiles
C=C(C1=CC=CC=C1)C(=O)OC2CC3C4C(O4)C(C2)N3
Properties
Density
0.988
Boiling Point
565.5°C at 760 mmHg
Flash Point
255.5°C
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:271.316g/mol
  • Molecular Formula:C13H10BRN
  • Compound Is Canonicalized:True
  • Exact Mass:271.121
  • Monoisotopic Mass:271.121
  • Complexity:413
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:50.9A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6MAAAAAAAAAAAAAAAEgAAAWAAAAA8WIAABgAAAAABAAAAHgAQAAAADDzhmAYwCILABACI AiDSCAACAAAgAAAIiIEIAMgKJDKAtRCHIAAm0AGYqIfY6KyOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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