chempirical

Benzoylferrocene

C17H14FeOCAS 1272-44-2290.14 g/mol

Open in Covalent MOL file
OCH−Fe2+HC−
Ketone

Properties

Molecular formula
C17H14FeO
Molar mass
290.14 g/mol
Exact mass
290.0394 Da
Density
1.51 g/mL
Melting point
108–109 °C
logP
4.04Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
1272-44-2
SMILES
O=C(c1ccccc1)c1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIKey
PWUMGRPMAGSFJU-UHFFFAOYSA-N
InChI
InChI=1S/C12H9O.C5H5.Fe/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;1-2-4-5-3-1;/h1-9H;1-5H;/q2*-1;+2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names
  • Ferrocene, benzoyl-
  • Ketone, ferrocenyl phenyl
  • Iron, (benzoylcyclopentadienyl)cyclopentadienyl-
  • Monobenzoylferrocene
  • Methanone, ferrocenylphenyl-
  • Ferrecenophenone
  • Benzoyldicyclopentadienyliron
  • Ferrocenyl phenyl ketone
  • 1-Benzoylferrocene
  • Ferrocenyl(phenyl)methanone
  • NSC 54800
  • Phenyl ferrocenyl ketone

Work with Benzoylferrocene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1′-Dibenzoylferrocene12180-80-290 % similar 1,4-Dibenzoylbenzene3016-97-548 % similar 1,3-Dibenzoylbenzene3770-82-944 % similar 4-Phenylbenzophenone2128-93-043 % similar 4-Benzoylpyridine14548-46-042 % similar 1,2-Dibenzoylbenzene1159-86-041 % similar 4-Aminobenzophenone1137-41-341 % similar 4-Hydroxybenzophenone1137-42-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook