chempirical

1,1′-Diacetylferrocene

C14H14FeO2CAS 1273-94-5270.11 g/mol

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

Properties

Molecular formula
C14H14FeO2
Molar mass
270.11 g/mol
Exact mass
270.0343 Da
Melting point
127–127.5 °C
logP
3.21Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
1273-94-5
SMILES
CC(=O)[c-]1cccc1.CC(=O)[c-]1cccc1.[Fe+2]
InChIKey
WDKIARLEQFHVKC-UHFFFAOYSA-N
InChI
InChI=1S/2C7H7O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*2-5H,1H3;/q2*-1;+2

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Names and synonyms

7 names
  • Ferrocene, 1,1′-diacetyl-
  • Iron, bis(cyclopentadienyl methyl ketone)-
  • DAF
  • NSC 16677
  • NSC 511707
  • Bis(η5-acetylcyclopentadienyl)iron
  • Diacetylferrocene

Work with 1,1′-Diacetylferrocene

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

Acetylferrocene1271-55-277 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook