λ2-iron(2+) ion bis(2-bromocyclopenta-2,4-dien-1-ide)

• ChemBase ID: 302477
• Molecular Formular: C10H8Br2Fe
• Molecular Mass: 343.82352
• Monoisotopic Mass: 341.83421176
• SMILES: C1=C[CH-]C(=C1)Br.[CH-]1C=CC=C1Br.[Fe+2]
• Canonical SMILES: BrC1=CC=C[CH-]1.BrC1=CC=C[CH-]1.[Fe+2]
• InChI: InChI=1S/2C5H4Br.Fe/c2*6-5-3-1-2-4-5;/h2*1-4H;/q2*-1;+2
• InChIKey: ANUJXWUVZHMJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(2-bromocyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(2-bromocyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1'-Dibromoferrocene; 1,1'-二溴二茂铁

Database IDs

• CAS Number: 1293-65-8
• EC Number: 000-000-0
• MDL Number: MFCD01075755

CALCULATED PROPERTIES

• Acid pKa: 15.541366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7445636
• LogD (pH = 7.4): 1.7445636
• Log P: 2.8952
• Molar Refractivity: 29.3378 cm^3
• Polarizability: 11.444121 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-51°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%

REFERENCES

• For examples of selective mono functionalization, see: Synthesis, 1350 (1996); J.Chem. Soc., Chem. Commun., 2347 (1994); J. Organomet. Chem., 509, 131 (1996).