chempirical

Butylferrocene

C14H18FeCAS 31904-29-7242.14 g/mol

Open in Covalent MOL file
HC−Fe2+HC−

Properties

Molecular formula
C14H18Fe
Molar mass
242.14 g/mol
Exact mass
242.0758 Da
Density
1.1859 g/mL (at 20 °C)
Boiling point
108 °C (at 3.5 Torr)
logP
4.15Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
31904-29-7
SMILES
CCCCc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIKey
WFUDBPZFGCNRDM-UHFFFAOYSA-N
InChI
InChI=1S/C9H13.C5H5.Fe/c1-2-3-6-9-7-4-5-8-9;1-2-4-5-3-1;/h4-5,7-8H,2-3,6H2,1H3;1-5H;/q2*-1;+2

Weigh it out

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

Names and synonyms

4 names
  • Ferrocene, butyl-
  • Iron, (butylcyclopentadienyl)cyclopentadienyl-
  • n-Butylferrocene
  • n-Butylcyclopentadienyl(cyclopentadienyl)iron

Work with Butylferrocene

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

Ethylferrocene1273-89-865 % similar Bis(butylcyclopentadienyl)zirconium dichloride73364-10-064 % similar N,N-Dimethylaminomethylferrocene1271-86-955 % similar Ferroceneacetic acid1287-16-748 % similar 1-Ferrocenylethanol1277-49-240 % similar Vinylferrocene1271-51-840 % similar [(1S)-1-(Dimethylamino)ethyl]ferrocene31886-57-439 % similar [(1R)-1-(Dimethylamino)ethyl]ferrocene31886-58-539 % similar

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

Same formula

1,1′-Diethylferrocene1273-97-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook