chempirical

Ferrocenecarboxylic acid

C11H10FeO2CAS 1271-42-7230.04 g/mol

Open in Covalent MOL file
OHOHC−Fe2+HC−
Carboxylic acid

Properties

Molecular formula
C11H10FeO2
Molar mass
230.04 g/mol
Exact mass
230.0030 Da
Melting point
above 200 °C
logP
2.51Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
1271-42-7
SMILES
O=C(O)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIKey
BAJHDUZEIKRKAS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H,(H,7,8);1-5H;/q2*-1;+2

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Names and synonyms

9 names
  • Ferrocene, carboxy-
  • Iron, (carboxycyclopentadienyl)cyclopentadienyl-
  • Cyclopentadienecarboxylic acid, cyclopentadienyliron deriv.
  • Ferrocenoic acid
  • Ferrocenemonocarboxylic acid
  • Carboxyferrocene
  • Carboxylferrocene
  • Ferrocenylcarboxylic acid
  • NSC 97552

Reactions

Work with Ferrocenecarboxylic acid

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'-Ferrocenedicarboxylic acid1293-87-486 % similar Ferroceneacetic acid1287-16-753 % similar 1-Ferrocenylethanol1277-49-241 % similar Vinylferrocene1271-51-841 % similar Ethylferrocene1273-89-841 % similar N,N-Dimethylaminomethylferrocene1271-86-938 % similar Ferrocene102-54-538 % similar Benzoylferrocene1272-44-237 % similar

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

Elsewhere

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