chempirical

1-Ferrocenylethanol

C12H14FeOCAS 1277-49-2230.09 g/mol

Open in Covalent MOL file
HOHC−Fe2+HC−
Alcohol

Properties

Molecular formula
C12H14FeO
Molar mass
230.09 g/mol
Exact mass
230.0394 Da
Melting point
78–79 °C
logP
2.86Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
1277-49-2
SMILES
CC(O)c1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIKey
YDZCBKCOBVVHFT-UHFFFAOYSA-N
InChI
InChI=1S/C7H9O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-6,8H,1H3;1-5H;/q2*-1;+2

Weigh it out

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

Names and synonyms

9 names
  • Ferrocene, (1-hydroxyethyl)-
  • Ferrocenemethanol, α-methyl-
  • Iron, cyclopentadienyl[(1-hydroxyethyl)cyclopentadienyl]-
  • Ethanol, 1-ferrocenyl-
  • (α-Hydroxyethyl)ferrocene
  • α-Ferrocenylethanol
  • NSC 162110
  • (1-Hydroxyethyl)ferrocene
  • (±)-1-Ferrocenylethanol

Work with 1-Ferrocenylethanol

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

[(1S)-1-(Dimethylamino)ethyl]ferrocene31886-57-458 % similar [(1R)-1-(Dimethylamino)ethyl]ferrocene31886-58-558 % similar N,N-Dimethylaminomethylferrocene1271-86-945 % similar Ethylferrocene1273-89-845 % similar Ferrocenecarboxylic acid1271-42-741 % similar Vinylferrocene1271-51-841 % similar Butylferrocene31904-29-740 % similar Ferroceneacetic acid1287-16-739 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook