λ2-iron(2+) ion bis(3-bromocyclopenta-2,4-dien-1-ide)

• ChemBase ID: 142445
• Molecular Formular: C10H8Br2Fe
• Molecular Mass: 343.82352
• Monoisotopic Mass: 341.83421176
• SMILES: [CH-]1C=CC(=C1)Br.[CH-]1C=CC(=C1)Br.[Fe+2]
• Canonical SMILES: BrC1=C[CH-]C=C1.BrC1=C[CH-]C=C1.[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(3-bromocyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-bromocyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Dibromoferrocene; 1,1′-二溴二茂铁

Database IDs

• CAS Number: 1293-65-8
• MDL Number: MFCD01075755
• PubChem SID: 162236674
• PubChem CID: 71310735

CALCULATED PROPERTIES

• Acid pKa: 15.535055
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9004711
• LogD (pH = 7.4): 1.9004711
• Log P: 3.0398
• 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: 52-55 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8Br2Fe

DETAILS

Sigma Aldrich - 710393

Packaging
1 g in glass bottle