Tricarbonyl(cyclooctatetraene)iron

Catalog Number	ACM12093059-2
CAS	12093-05-9
Structure
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
Exact Mass	243.98228
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
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