λ2-iron(2+) ion bis(3-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 142312
• Molecular Formular: C22H32B2FeO4
• Molecular Mass: 437.95408
• Monoisotopic Mass: 438.1836078
• SMILES: B1(OC(C(O1)(C)C)(C)C)C1=C[CH-]C=C1.B1(OC(C(O1)(C)C)(C)C)C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=C[CH-]C=C1.CC1(C)OB(OC1(C)C)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/2C11H16BO2.Fe/c2*1-10(2)11(3,4)14-12(13-10)9-7-5-6-8-9;/h2*5-8H,1-4H3;/q2*-1;+2
• InChIKey: XRNDFTKNRXIZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Ferrocene diboronic acid pinacol ester; 1,1′-Ferrocenediboronic acid bis(pinacol) ester; 1,1′-二茂铁二硼酸频哪醇酯; 1,1′-二茂铁二硼酸二(频哪醇)酯

Database IDs

• CAS Number: 737776-93-1
• MDL Number: MFCD06411336
• PubChem SID: 24883293; 162236542
• PubChem CID: 71310720

CALCULATED PROPERTIES

• Acid pKa: 13.015321
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5643
• LogD (pH = 7.4): 2.5642989
• Log P: 4.1018
• Molar Refractivity: 51.3701 cm^3
• Polarizability: 22.355263 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C22H32B2O4Fe

DETAILS

Sigma Aldrich - 643750

Packaging
1, 10 g in glass bottle