Chlorobis(cyclooctene)iridium(I)dimer

: IUPAC이름：cyclooctene;iridium;dichloride; CAS 레지스트리 번호: 12246-51-4; 분자 무게：896.13

1. 이름 및 식별자

: 1.1 제품명; Chlorobis(cyclooctene)iridium(I)dimer; 1.2 동의어; Di-μ-chlorotetrakis(cyclooctene)diiridium

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-;;;;

1.8 교회법에 의거 한 SMILES: Cl[Ir].Cl[Ir].[CH]1[CH]CCCCCC1.[CH]1[CH]CCCCCC1.[CH]1[CH]CCCCCC1.[CH]1[CH]CCCCCC1

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

2. 속성

3. 보안 및 처리

4. MSDS 정보

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

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 ...

none

5. NMR 스펙트럼

6. 화학 데이터 계산

분자량: 896.13g/mol
분자식: 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==