CAS 12112-67-3 Chloro(1,5-cyclooctadiene)iridium(I) dimer (HCID 6436381)

Substructure search Find similar structures

Basic information

CAS: 12112-67-3
Standard SMILES: C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.[Cl-].[Cl-].[Ir].[Ir]
InChIKey: SHZHQWGWORCBJK-MIXQCLKLSA-L
Molecular formula: C16H24Cl2Ir2-2
Average molar mass: 671.7 g/mol

Names & identifiers

Preferred name: Chloro(1,5-cyclooctadiene)iridium(I) dimer
IUPAC: bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);dichloride
English name: Chloro(1,5-cyclooctadiene)iridium(I) dimer
Molecular formula: C16H24Cl2Ir2
Molecular weight: 671.7

Names & synonyms

12112-67-3Chloro(1,5-cyclooctadiene)iridium(I) dimerBis(1,5-cyclooctadiene)diiridium(I) dichloride(1Z,5Z)-cycloocta-1,5-diene;iridium;dichlorideMFCD00012414Bis(1,5-cyclooctadiene)diiridium(I)dichlorideIridium, di-.mu.-chlorobis[(1,2,5,6-.eta.)-1,5-cyclooctadiene]di-C16H24Cl2Ir2Chloro(1,5-cyclooctadiene) iridium(I) dimer1,5-Cyclooctadiene-iridium(I) chloride dimer[Ir(1,5-cod)Cl]2[Ir2Cl2(COD)2]

Show more names

[Ir(COD)Cl]2Di-μ-chlorobis[(1,2,5,6-η)-1,5-cyclooctadiene]diiridiumIRIDIUM(I) CHLORIDE 1,5-CYCLOOCTADIENE COMPLEX DIMERBis(1,5-cyclooctadiene)diiridium(I) Dichloride ([Ir(cod)Cl]2)HS157Chloro(1683094-500MGIRIDIUM COD CHLORIDE

C16H24Cl2Ir2--DTXSID00923689Cyclooctadiene iridium chloride dimerAKOS016004623FB54971C1807chloro(1,5-cyclooctadiene)iridium (I) dimerchloro-(1,5-cyclooctadiene)iridium(I) dimer

Properties

Computed structural properties

Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 20
Formal charge: -2
Complexity: 72.6

Physicochemical properties

Melting point: 205 °C · 205 °C (dec.)(lit.)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Powder
color: red to orange
Water Solubility: insoluble
Hydrolytic Sensitivity: 7 · 7: reacts slowly with moisture/water
InChI: InChI=1S/2C8H12.2ClH.2Ir/c2*1-2-4-6-8-7-5-3-1;;;;/h2*1-2,7-8H,3-6H2;2*1H;;/q;;;;2*+1/p-2/b2*2-1-,8-7-;;;;
InChIKey: XHOSESNLNGITPM-XRGHXPOKSA-L
SMILES: C1C=CCCC=CC1.C1C=CCCC=CC1.Cl[Ir].Cl[Ir] |c:1,5,9,13|
UNSPSC Code: 12161600 · 12161600
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H252 (21.2%): Self-heating in large quantities; may catch fire [Warning Self-heating substances and mixtures]

P235, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P407, P410, P413, P420, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 104 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSelf-heat. 2 (21.2%)

Safety data

F: 10
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: No
hs_code: 28439000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 1 item

UsesChloro(1,5-cyclooctadiene)iridium(I) dimer is widely used as a precursor to other iridium complexes, which finds application in homogeneous catalysis like carbonylation, hydrosilylation, hydrofomylation, asymmetric allylic substitutions, metathesis and chiral catalysis reactions. It is involved in the preparation of Crabtree's catalyst, which is used for hydrogenation and hydrogen-transfer reactions.