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

• ChemBase ID: 151653
• Molecular Formular: C12H10Fe
• Molecular Mass: 210.0528
• Monoisotopic Mass: 210.01318782
• SMILES: C#CC1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C#CC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C7H5.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h1,3-6H;1-5H;/q2*-1;+2
• InChIKey: BXSUNBWPHNMDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-ethynylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-ethynylcyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Ferrocenylacetylene; Ferrocenylethyne; Ethynylferrocene; Ethynylferrocene; 二茂铁乙炔

Database IDs

• CAS Number: 1271-47-2
• MDL Number: MFCD03701501
• PubChem SID: 24867943; 162245803
• PubChem CID: 71311525

CALCULATED PROPERTIES

• Acid pKa: 14.922349
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3797752
• LogD (pH = 7.4): 1.3797752
• Log P: 2.4296
• Molar Refractivity: 26.8873 cm^3
• Polarizability: 11.325883 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (HC≡CC5H4)Fe(C5H5)

DETAILS

Sigma Aldrich - 442658

Packaging
1 g in glass bottle