Benzoylferrocene

CAT: 0127-IN10353-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-IN10353-01Size:1 g

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CAS Number

1272-44-2

MDL Number

MFCD00001431

Purity

98%

Smiles

O=C(c1ccccc1)[C]2[CH][CH][CH][CH]2.[Fe].[CH]3[CH][CH][CH][CH]3

Chemical Information

Ferrocene, benzoyl-

CAS Number	1272-44-2
PubChem CID	102591
IUPAC Name	cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-yl(phenyl)methanone;iron(2+)
Molecular Formula	C17H14FeO
Molecular Weight	290.14
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	242

SMILES

[CH-]1C=CC=C1.[CH-]1C=CC=C1C(=O)C2=CC=CC=C2.[Fe+2]

InChI

InChI=1S/C12H9O.C5H5.Fe/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;1-2-4-5-3-1;/h1-9H;1-5H;/q2*-1;+2

InChIKey

PWUMGRPMAGSFJU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1272-44-2

CID: 102591

Formula: C17H14FeO

MW: 290.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	290.14
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	290.039401
Monoisotopic Mass	290.039401
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	242
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Catalog	Name
sc-227329	Benzoylferrocene