λ2-iron(2+) ion 3-(6-bromohexanoyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 140611
• Molecular Formular: C16H19BrFeO
• Molecular Mass: 363.07046
• Monoisotopic Mass: 361.99686473
• SMILES: C1=C[CH-]C=C1.C1(=C[CH-]C=C1)C(=O)CCCCCBr.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.BrCCCCCC(=O)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C11H14BrO.C5H5.Fe/c12-9-5-1-2-8-11(13)10-6-3-4-7-10;1-2-4-5-3-1;/h3-4,6-7H,1-2,5,8-9H2;1-5H;/q2*-1;+2
• InChIKey: MPRAJAJNLRLDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(6-bromohexanoyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(6-bromohexanoyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (6-Bromo-1-oxohexyl)ferrocene; (6-溴-1-氧己基)二茂铁

Database IDs

• CAS Number: 57640-76-3
• MDL Number: MFCD09842733
• PubChem SID: 162234853
• PubChem CID: 71310464

CALCULATED PROPERTIES

• Acid pKa: 14.179465
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4013298
• LogD (pH = 7.4): 3.4013298
• Log P: 3.4365
• Molar Refractivity: 58.5109 cm^3
• Polarizability: 22.424156 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35.1-37.3 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C16H19BrFeO

DETAILS

Sigma Aldrich - 681563

Application
A ferrocene building block.4,5
Reactant for preparation of:
• Maleimide-modified phosphonium ionic liquids1
• Metal-containing histamine H3 receptor ligands2
• Ferrocene-containing polymers as electron transfer mediators3
Packaging
1 g in glass bottle