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

• ChemBase ID: 143575
• Molecular Formular: C10H9BrFe
• Molecular Mass: 264.92746
• Monoisotopic Mass: 263.92369979
• SMILES: C1=C[CH-]C=C1.[CH-]1C=CC(=C1)Br.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.BrC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C5H4Br.C5H5.Fe/c6-5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H;1-5H;/q2*-1;+2
• InChIKey: CHIMDMPJABIKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-bromocyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-bromocyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Bromoferrocene

Database IDs

• CAS Number: 1273-73-0
• MDL Number: MFCD03093913
• PubChem SID: 162237793
• PubChem CID: 71310990

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: 26-32 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C10H9BrFe

DETAILS

Sigma Aldrich - 725242

Packaging
2, 5 g in glass bottle
500 mg in glass bottle