chlorocobalt; tris(triphenylphosphane)

• ChemBase ID: 148860
• Molecular Formular: C54H45ClCoP3
• Molecular Mass: 881.242583
• Monoisotopic Mass: 880.17545901
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Co]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Co]Cl
• InChI: InChI=1S/3C18H15P.ClH.Co/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h3*1-15H;1H;/q;;;;+1/p-1
• InChIKey: RHNBOEDTKLKUEB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorocobalt; tris(triphenylphosphane)
• IUPAC Traditional name: chlorocobalt; tris(triphenylphosphine)
• Synonyms: CoCl(Ph3P)3; Chlorotris(triphenylphosphine)cobalt(I); 三(三苯基膦)氯化钴(I)

Database IDs

• CAS Number: 26305-75-9
• MDL Number: MFCD00015864
• PubChem SID: 24862267

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1066
• LogD (pH = 7.4): 5.1066
• Log P: 5.1066
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 32.34495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 135-139 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 22-26-28-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: [(C6H5)3P]3CoCl

DETAILS

Sigma Aldrich - 361844

Application
A stoichiometric reducing agent employed in the radical dimerization of halogenated organic molecules.1,2
Packaging
5 g in glass bottle