chempirical

Acetylferrocene

C12H12FeOCAS 1271-55-2228.07 g/mol

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

Properties

Molecular formula
C12H12FeO
Molar mass
228.07 g/mol
Exact mass
228.0238 Da
Melting point
85 °C
logP
3.01Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
1271-55-2
SMILES
CC(=O)[c-]1cccc1.[Fe+2].c1cc[cH-]c1
InChIKey
SPKJCVZOZISLEI-UHFFFAOYSA-N
InChI
InChI=1S/C7H7O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1-5H;/q2*-1;+2

Weigh it out

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

Names and synonyms

11 names
  • Ferrocene, acetyl-
  • Ketone, ferrocenyl methyl
  • Iron, (acetylcyclopentadienyl)cyclopentadienyl-
  • Ethanone, 1-ferrocenyl-
  • Acetoferrocene
  • Monoacetylferrocene
  • 1-Acetylferrocene
  • Ferrocenyl methyl ketone
  • (η5-Acetylcyclopentadienyl)(η5-cyclopentadienyl)iron
  • 1-Ferrocenylethanone
  • NSC 115511

Work with Acetylferrocene

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′-Diacetylferrocene1273-94-577 % similar Ferrocenecarboxaldehyde12093-10-644 % similar Ferrocene102-54-542 % similar Ferrocenecarboxylic acid1271-42-734 % similar Benzoylferrocene1272-44-233 % similar Ferroceneacetic acid1287-16-732 % similar Ferroceneboronic acid12152-94-231 % similar Ethylferrocene1273-89-830 % similar

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

Elsewhere

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