bis([2-(diphenylphosphanyl)phenyl]diphenylphosphane); dichloroiron

• ChemBase ID: 143284
• Molecular Formular: C60H48Cl2FeP4
• Molecular Mass: 1019.669164
• Monoisotopic Mass: 1018.14329092
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1.Cl[Fe]Cl
• Canonical SMILES: c1ccc(c(c1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.c1ccc(c(c1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.Cl[Fe]Cl
• InChI: InChI=1S/2C30H24P2.2ClH.Fe/c2*1-5-15-25(16-6-1)31(26-17-7-2-8-18-26)29-23-13-14-24-30(29)32(27-19-9-3-10-20-27)28-21-11-4-12-22-28;;;/h2*1-24H;2*1H;/q;;;;+2/p-2
• InChIKey: LSSVPSLVWGKHSR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([2-(diphenylphosphanyl)phenyl]diphenylphosphane); dichloroiron
• IUPAC Traditional name: bis([2-(diphenylphosphanyl)phenyl]diphenylphosphane); ferrous chloride
• Synonyms: 1,2-Phenylenebis[diphenyl]phosphine iron complex; FeCl2(dppbz)2; [FeCl2bis(dppbz)]; [FeCl2bis(dpbz)]

Database IDs

• CAS Number: 101566-80-7
• MDL Number: MFCD16621441
• PubChem SID: 162237505
• PubChem CID: 25199028

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.1666
• LogD (pH = 7.4): 8.1666
• Log P: 8.1666
• Molar Refractivity: 137.1878 cm^3
• Polarizability: 54.295105 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 228-236 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C60H48Cl2FeP4

DETAILS

Sigma Aldrich - 716146

Application
Catalyst for Negishi coupling1,2,3 and Suzuki coupling4.
Catalyst for:
• Negishi coupling of alkyl halides with arylaluminum reagents1
• Fluoroaromatic coupling reactions2
• Negishi coupling of benzyl halides and phosphates3
Packaging
500 mg in glass bottle