Bis(triphenylphosphine)iridiumcarbonyl chloride
Basic information
- CAS
14871-41-1- Standard SMILES
[C-]#[O+].[Cl-].[Ir].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1- InChIKey
VSPLSJCNZPDHCN-UHFFFAOYSA-M- Molecular formula
- C37H30ClIrOP2-
- Average molar mass
- 780.2 g/mol
- Monoisotopic mass
- 780.10897
Overview
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Names & identifiers
- Preferred name
- Bis(triphenylphosphine)iridiumcarbonyl chloride
- IUPAC
- carbon monoxide;iridium;bis(triphenylphosphane);chloride
- English name
- Carbonylchlorobis(triphenylphosphine)iridium(I)
- Molecular formula
- C37H30ClIrOP2
- Molecular weight
- 780.25
Names & synonyms
Bis(triphenylphosphine)iridiumcarbonyl chlorideChlorocarbonylbis(triphenylphosphine)iridiumBis(triphenylphosphine)chlorocarbonyliridium(I)Carbonylbis(triphenylphosphine)chloroiridium(I)carbon monoxide;iridium;triphenylphosphane;chlorideCarbonylbis(triphenylphosphine)iridium(I)chlorideIrCl(CO)(PPh3)2vaska's catalystVASKA'S COMPLEXcarbonylchlorobis(triphenylphosphine)iridiumBIS(TRIPHENYLPHOSPHINE)IRIDIUM(I) CARBONYL CHLORIDEiridium(I)
Show more names
chloroiridiumCarbonylchloro bis(triphenylphosphine)Dicarbonyl (triphenylphosphine) rutheniumbis(triphenylphosphorus)carbonylchloro(I)
Database identifiers
Properties
Computed structural properties
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 42
- Formal charge
- -1
- Complexity
- 214
Physicochemical properties
- Melting point
- 215 °C · 215°C
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Soluble in chloroform, toluene. Slightly soluble in acetone, alcohol
- form
- crystal
- color
- lemon yellow
- λmax
- 385 nm · 385nm(lit.)
- InChI
- InChI=1S/2C18H15P.CO.ClH.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h2*1-15H;;1H;/q;;;;+1/p-1
- InChIKey
- KMVALWICXMGTQO-UHFFFAOYSA-M
- SMILES
- P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.Cl[Ir].[O+]#[C-]
- CAS DataBase Reference
- 14871 · 14871-41-1(CAS DataBase Reference)
- FDA UNII
- 8 AO572UZW · J8AO572UZW
- EPA Substance Registry System
- Iridium, carbonylchlorobis(triphenylphosphine)- (14871-41-1)
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN2811
- hs_code
- 2931.90.6000
- risk_code
- 20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- safety_code
- 22-24/25
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H301+H311+H331-H315-H319-H302-H312-H331
- Precautionary statements
- P280h-P304+P340-P311a-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
UsesCarbonylchlorobis(triphenylphosphine)iridium(I) is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs.
Preparation methods
PreparationIn a round-bottomed flask a mixture containing 3.52 g (10 mmol) of IrCl3.3H2O, 13.1 g (50 mmol) of PPh3, 4 mL of aniline, and 150 mL of DMF is heated under nitrogen at reflux for 12 h. After filtering the resulting redbrown solution hot, 300 mL of warm methanol is added rapidly and the mixture stirred. Upon cooling in an ice bath, yellow crystals of Carbonylchlorobis(triphenylphosphine)iridium(I) are collected on a filter and washed with 250 mL of methanol and then with 25 mL of diethyl ether (87-90%).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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