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Ferroceneacetic Acid

CAT: 0572-TRC-F307605-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-F307605-1GSize:1 g
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CAS Number
1287-16-7
Synonyms
[(Carboxymethyl)cyclopentadienyl]cyclopentadienyliron; (Carboxymethyl)ferrocene;
Hazard Statement
No Data Available
Smiles
O=C(O)C[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]67894532[CH]=%10[CH]9=[CH]8[CH-]7[CH]%106
Molecular Formula
C12H12FeO2
Molecular Weight
244.07
InChI
InChI=1S/C7H7O2.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2,(H,8,9);1-5H;/q2*-1;+2
Additionnal Information
IUPAC name: Ferrocene, (carboxymethyl)
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Ferroceneacetic Acid
CAS Number1287-16-7
PubChem CID6477725
IUPAC Namecyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-ylacetic acid;iron(2+)
Molecular FormulaC12H12FeO2
Molecular Weight244.07
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity115
SMILES
[CH-]1C=CC=C1.[CH-]1C=CC=C1CC(=O)O.[Fe+2]
InChI
InChI=1S/C7H7O2.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2,(H,8,9);1-5H;/q2*-1;+2
InChIKey
MOUVOWJUMAKBBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ferroceneacetic Acid
CAS: 1287-16-7
CID: 6477725
Formula: C12H12FeO2
MW: 244.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight244.07
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass244.018665
Monoisotopic Mass244.018665
Topological Polar Surface Area37.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity115
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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