fluorocopper; tris(triphenylphosphane)

• ChemBase ID: 142980
• Molecular Formular: C54H45CuFP3
• Molecular Mass: 869.4007862
• Monoisotopic Mass: 868.20141205
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.F[Cu]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Cu]F
• InChI: InChI=1S/3C18H15P.Cu.FH/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: OKJARODAQSGFQE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: fluorocopper; tris(triphenylphosphane)
• IUPAC Traditional name: copper(I) fluoride; tris(triphenylphosphine)
• Synonyms: Fluorotris(triphenylphosphine)copper(I); 氟三(三苯基膦)铜(I)

Database IDs

• CAS Number: 25753-74-6
• MDL Number: MFCD12546045
• PubChem SID: 162237206
• PubChem CID: 71310837

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: 144-157 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95% (by HMR)
• Empirical Formula (Hill Notation): C54H45CuFP3

DETAILS

Sigma Aldrich - 706000

Application
Complex used in asymmetric aldol reaction1
General description
Product may contain up to 9 wt. % ethanol as a complex.
Packaging
1 g in glass bottle
250 mg in glass bottle