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

• ChemBase ID: 140247
• Molecular Formular: C16H21BrFe
• Molecular Mass: 349.08694
• Monoisotopic Mass: 348.01760017
• SMILES: C1=C[CH-]C=C1.C1(=C[CH-]C=C1)CCCCCCBr.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.BrCCCCCCC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C11H16Br.C5H5.Fe/c12-10-6-2-1-3-7-11-8-4-5-9-11;1-2-4-5-3-1;/h4-5,8-9H,1-3,6-7,10H2;1-5H;/q2*-1;+2
• InChIKey: FQAAHIANZKDASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(6-bromohexyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(6-bromohexyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 1-Bromo-6-ferrocenylhexane; 6-Ferrocenylhexyl bromide; (6-Bromohexyl)ferrocene; (6-溴己基)二茂铁

Database IDs

• CAS Number: 136237-36-0
• MDL Number: MFCD09265158
• PubChem SID: 162234491; 24885642
• PubChem CID: 71310388

CALCULATED PROPERTIES

• Acid pKa: 16.093803
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.068613
• LogD (pH = 7.4): 4.068613
• Log P: 4.7596
• Molar Refractivity: 57.7244 cm^3
• Polarizability: 22.265984 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C16H21BrFe

DETAILS

Sigma Aldrich - 681571

Application
A ferrocene building block.1,2
Packaging
1 g in glass bottle
250 mg in glass bottle