chempirical

Ferroceneacetic acid

C12H12FeO2CAS 1287-16-7244.07 g/mol

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

Properties

Molecular formula
C12H12FeO2
Molar mass
244.07 g/mol
Exact mass
244.0187 Da
Melting point
161 °C
logP
2.44Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
1287-16-7
SMILES
O=C(O)Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIKey
MOUVOWJUMAKBBM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7O2.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2,(H,8,9);1-5H;/q2*-1;+2

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

Names and synonyms

6 names
  • Ferrocene, (carboxymethyl)-
  • Iron, [(carboxymethyl)cyclopentadienyl]cyclopentadienyl-
  • (Carboxymethyl)ferrocene
  • Cyclopentadieneacetic acid, cyclopentadienyliron deriv.
  • Ferrocenylacetic acid
  • NSC 128978

Work with Ferroceneacetic 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

Ethylferrocene1273-89-853 % similar Ferrocenecarboxylic acid1271-42-753 % similar N,N-Dimethylaminomethylferrocene1271-86-949 % similar Butylferrocene31904-29-748 % similar 1,1'-Ferrocenedicarboxylic acid1293-87-443 % similar 1,1′-Diethylferrocene1273-97-842 % similar 1,2-Benzenediacetic acid7500-53-041 % similar 2,6-Dichlorophenylacetic acid6575-24-240 % similar

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

Elsewhere

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