Chlorobis(cyclooctene)rhodium(I) dimer structure

3D Mol Similar

Chlorobis(cyclooctene)rhodium(I) dimer

: Iupac Name：cyclooctene;rhodium;dichloride; CAS No.: 12279-09-3; Molecular Weight：717.5; Modify Date.: 2024-02-03 02:04; Introduction:
Chlorobis(cyclooctene)rhodium(I) dimer, with the chemical formula C16H24Cl2Rh2 and CAS registry number 12279-09-3, is a compound known for its applications in catalysis and organometallic chemistry. This complex consists of two cyclooctene ligands coordinated to a rhodium(I) center, with each cyclooctene ligand being chlorinated. It is a yellow crystalline solid that is soluble in organic solvents. Chlorobis(cyclooctene)rhodium(I) dimer is commonly used as a catalyst in various reactions, including hydrogenation, hydroformylation, and carbonylation. It exhibits high stability and selectivity, making it a valuable tool in synthetic chemistry. Additionally, this compound has been studied for its potential in the development of new materials and as a precursor for the synthesis of other rhodium complexes.
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1. Names and Identifiers

: 1.1 Name; Chlorobis(cyclooctene)rhodium(I) dimer; 1.2 Synonyms; [Rh(coe)2Cl]2 [RhCl(cis-cyclooctene)2]2 CHLOROBIS(CYCLOOCTENE)RHODIUM()DIMER Chlorobis(cyclooctene)rhodium(I) Chlorobis(cyclooctene)rhodium(I),dimer Chlorobis(cyclooctene)rhodium(I)dimere cyclooctene,rhodium,dichloride Di-Μ-chlorodirhodium - cyclooctene (1:4) MFCD00013287; View all

1.3 CAS No.: 12279-09-3

1.4 CID: 53384308

1.5 EINECS(EC#): 1592732-453-0

1.6 Molecular Formula: C32H56Cl2Rh2-2 (isomer)

1.7 Inchi: InChI=1S/4C8H14.2ClH.2Rh/c4*1-2-4-6-8-7-5-3-1;;;;/h4*1-2H,3-8H2;2*1H;;/p-2/b4*2-1-;;;;

1.8 InChIkey: ZFCBAJWXKUDJSW-XFCUKONHSA-L

1.9 Canonical Smiles: C1CCCC=CCC1.C1CCCC=CCC1.C1CCCC=CCC1.C1CCCC=CCC1.[Cl-].[Cl-].[Rh].[Rh]

1.10 Isomers Smiles: C1CC/C=C\CCC1.C1CC/C=C\CCC1.C1CC/C=C\CCC1.C1CC/C=C\CCC1.[Cl-].[Cl-].[Rh].[Rh]

2. Properties

2.1 Melting point: 190 oC (dec.)

2.1 Precise Quality: 716.18690

2.1 PSA: 0.00000

2.1 logP: 12.96620

2.1 Appearance: orange to red crystal

2.2 Storage: Freezer

2.3 Chemical Properties: orange-brown powder Chlorobis(cyclooctene)rhodium(I) dimerSupplier

2.4 Color/Form: orange to red

2.5 StorageTemp: Freezer

3. Safety and Handling

3.1 Hazard Codes: Xn

3.1 Risk Statements: R20/21/22;R36/37/38

3.1 Safety Statements: S26;S37/39

3.1 Hazard Declaration: H302

3.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

3.1 WGK Germany: 3

3.1 Specification

The Chlorobis(cyclooctene)rhodium(I) dimer with the cas number 12279-09-3, is also called Rhodium,di-m-chlorotetrakis(cyclooctene)di-(8CI). This chemical belongs to the following product categories: (1)Catalysts for Organic Synthesis; (2)Classes of Metal Compounds; (3)Homogeneous Catalysts; (4)Metal Complexes; (5)Rh (Rhodium) Compounds; (6)Synthetic Organic Chemistry; (7)Transition Metal Compounds; (8)Catalysis and Inorganic Chemistry; (9)Chemical Synthesis; (10)Rhodium.

When you are using this chemical, please be cautious about it as the following:(1)Harmful by inhalation, in contact with skin and if swallowed; (2)Irritating to eyes, respiratory system and skin; (3)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (4)Wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: C1CC/C=C\CCC1.C1CC/C=C\CCC1.C1CC/C=C\CCC1.C1CC/C=C\CCC1.[ClH]1[Rh][ClH][Rh]1
(2)InChI: InChI=1/4C8H14.2ClH.2Rh/c4*1-2-4-6-8-7-5-3-1;;;;/h4*1-2H,3-8H2;2*1H;;/b4*2-1-;;;;/r4C8H14.Cl2H2Rh2/c4*1-2-4-6-8-7-5-3-1;1-3-2-4-1/h4*1-2H,3-8H2;1-2H/b4*2-1-;

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H332 Harmful if inhaled H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/…if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Other Information

5.0 Chemical Properties: orange-brown powder

5.1 Uses

Chlorobis(cyclooctene)rhodium(I),dimer can be used as a catalyst:

To synthesize enantioenriched gem-diaryl sulfonates by asymmetric 1,4-addition of aryl boronic acids to α,β-unsaturated sulfonyl compounds.
In direct C-arylation of N-unprotected indoles and pyrroles.
In the carboxylation of arenes via C-H bond activation.

6. Computational chemical data

Molecular Weight: 717.5g/mol
Molecular Formula: C₃₂H₅₆Cl₂Rh₂-₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 716.18690
Monoisotopic Mass: 716.18690
Complexity: 62.1
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 0
Heavy Atom Count: 36
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 4
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 8
CACTVS Substructure Key Fingerprint: AAADcfB8AAAGAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAQIAAAAAAAGAAAAAAACACAAAAAAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==