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Home> Hot Product Listed P   > Phosphonium,triphenyl(1-phenylethyl)-, bromide (1:1)
466-11-5 structure

Phosphonium,triphenyl(1-phenylethyl)-, bromide (1:1)

Iupac Name:sodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] sulfate
CAS No.:466-11-5
Molecular Weight:494.506
Molecular Formula:C9H15N3 (isomer)
Names and Identifiers
Synonyms

(alpha-methylbenzyl)triphenylphosphonium bromide AK260102 AKOS024427477 MCULE-4328822357 NSC 176882 nsc-176882 Phosphonium,triphenyl(1-phenylethyl)-, bromide (9CI) SCHEMBL8053175 triphenyl(1-phenylethyl)phosphonium bromide

Inchi
InChI=1S/C22H29FO8S.Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H,28,29,30);/q;+1/p-1/t12-,15+,16+,17+,19+,20+,21+,22+;/m1./s1
InChkey
DVVRRDZBTZGGCT-WKSAPEMMSA-M
Canonical Smiles
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COS(=O)(=O)[O-])O)C)O)F)C.[Na+]
Isomers Smiles
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=
O)COS(=O)(=O)[O-])O)C)O)F)C.[Na+]
Safety and Handling
Safety Statements
Moderately toxic by intraperitoneal and subcutaneous routes. A steroid. When heated to decomposition it emits toxic fumes of F−, SOx, and Na2O.
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:494.506g/mol
  • Molecular Formula:C9H15N3
  • Compound Is Canonicalized:True
  • Exact Mass:494.139
  • Monoisotopic Mass:494.139
  • Complexity:1040
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:149A^2
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:8
  • 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: AAADceB4PSBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCI AqBSADIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAA AA==
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