Chlor-bis(cycloocten)iridium(I)-dimer Molecular Structure

3D Mol Similar

Chlor-bis(cycloocten)iridium(I)-dimer

: IUPACName：cyclooctene;iridium;dichloride; CAS Registry Number: 12246-51-4; Molekulargewicht：896.13

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1. Namen und Bezeichner

: 1.1 Produktname; Chlor-bis(cycloocten)iridium(I)-dimer; 1.2 Synonyme; Di-μ-chlortetrakis-(cycloocten)-diiridium

1.3 CAS Registry Number: 12246-51-4

1.4 CID: 91972094

1.5 Summenformel: Chlor-bis(cycloocten)iridium(I)-dimer (isomer)

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

1.7 InchiKey: WBRREXQCZAFSKS-XFCUKONHSA-L

1.8 Kanonisch SMILES: Cl[Ir].Cl[Ir].[CH]1[CH]CCCCCC1.[CH]1[CH]CCCCCC1.[CH]1[CH]CCCCCC1.[CH]1[CH]CCCCCC1

1.9 Isomere SMILES: C1CC/C=C\CCC1.C1CC/C=C\CCC1.C1CC/C=C\CCC1.C1CC/C=C\CCC1.[Cl-].[Cl-].[Ir].[Ir]

2. Eigenschaften

2.1 Dichte: g/cm3

2.2 Schmelzpunkt: 160-165 °C (dec.) (lit.)

2.3 Siedepunkt: °Cat760mmHg

2.4 Blitzpunkt: °C

2.5 PSA: 0.00000

2.6 logP: 12.37580

2.7 Löslich: Soluble in organic solvents.

3. Sicherheit und Handhabung

3.1 Gefahrensymbole: Xi

3.2 Risiko-Codes: 36/37/38

3.3 Gefahrenbeschreibung: H315; H319; H335

3.4 WGK Deutschland: 3

4. SDB-Informationen

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. 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	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. 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. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
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. NMR Spektrum

13C NMR : Predict

1H NMR : Predict

6. Computerchemische Daten

Masse moléculaire: 896.13g/mol
Summenformel: C₃₂H₅₆Cl₂Ir₂₈*
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 894.29942
Monoisotopic Mass: 896.30175
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: AAADcfB8AAAGAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAQIAAAAAAAGAAAAAAACACAAAAAAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Empfohlene Lieferanten

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Hangzhou Tianye chemicals Co., Ltd Diamond member

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BIS(CYCLOOCTENE)IRIDIUM(I) CHLORIDE, DIMER

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chlorobis(cyclooctene)Iridium(I)dimer

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8. Realisierte Produktinformationen

12354-84-6 (Pentamethylcyclopentadienyl)iridium(III) chloride dimer

12279-09-3 Chlorobis(cyclooctene)rhodium(I) dimer

39722-81-1 Chlorobis(ethylene)Iridium(I)Dimer

33040-12-9 Diiodo(pentamethylcyclopentadienyl)iridium(Ⅲ) dimer

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

12081-18-4 BIS(2-METHYLALLYL)PALLADIUM CHLORIDE DIMER

12645-45-3 Iridium chloride

Kürzlich aktualisiert : 1787294-52-3 1564933-37-4 1566228-39-4 1567052-39-4 474558-55-9 1565743-82-9 1594871-98-3 2903520-96-5 1565577-46-9 1564881-39-5

Verzeichnis

1. Namen und Bezeichner

: 1.1 Produktname; 1.2 Synonyme; 1.3 CAS Registry Number; 1.4 CID; 1.5 Summenformel; 1.6 Inchi; 1.7 InchiKey; 1.8 Kanonisch SMILES; 1.9 Isomere SMILES

2. Eigenschaften

: 2.1 Dichte; 2.2 Schmelzpunkt; 2.3 Siedepunkt; 2.4 Blitzpunkt; 2.5 PSA; 2.6 logP; 2.7 Löslich

3. Sicherheit und Handhabung

: 3.1 Gefahrensymbole; 3.2 Risiko-Codes; 3.3 Gefahrenbeschreibung; 3.4 WGK Deutschland

4.SDB-Informationen

5.NMR Spektrum

6.Computerchemische Daten

7.Empfohlene Lieferanten