Synonyms
Tricarbonyl (1,3,5,7-cyclooctatetraene)iron
IUPAC Name
Cyclooctatetraene;formaldehyde;iron
Molecular Weight
244.02
Molecular Formula
C11H8FeO3
Canonical SMILES
C=O.C=O.C=O.C1=CC=CC=CC=C1.[Fe]
InChI
InChI=1S/C8H8.3CO.Fe/c1-2-4-6-8-7-5-3-1;3*1-2;/h1-8H;/b2-1-,3-1,4-2,5-3-,6-4-,7-5,8-6,8-7-;
InChI Key
XAOCYVWRKJTXOL-JGZYGLCTSA-N
Melting Point
93-95 °C
Purity
95%+
Solubility
Insoluble in water
Appearance
Red to brown crystal
Complexity
88.4
Covalently-Bonded Unit Count
5
Defined Bond Stereocenter Count
4
Exact Mass
243.98228
H-Bond Acceptor
3
Heavy Atom Count
15
Isomeric SMILES
C=O.C=O.C=O.C\1=C\C=C/C=C\C=C1.[Fe]
Monoisotopic Mass
243.98228
Rotatable Bond Count
0
Topological Polar Surface Area
51.2 Ų
