iridium(1+) ion cycloocta-1,5-diene hexafluoro-λ5-phosphanuide bis(methyldiphenylphosphane)

• ChemBase ID: 150808
• Molecular Formular: C34H38F6IrP3
• Molecular Mass: 845.7942222
• Monoisotopic Mass: 846.17198143
• SMILES: CP(c1ccccc1)c1ccccc1.CP(c1ccccc1)c1ccccc1.C1C=CCCC=CC1.F[P-](F)(F)(F)(F)F.[Ir+]
• Canonical SMILES: C1CC=CCCC=C1.F[P-](F)(F)(F)(F)F.CP(c1ccccc1)c1ccccc1.CP(c1ccccc1)c1ccccc1.[Ir+]
• InChI: InChI=1S/2C13H13P.C8H12.F6P.Ir/c2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-4-6-8-7-5-3-1;1-7(2,3,4,5)6;/h2*2-11H,1H3;1-2,7-8H,3-6H2;;/q;;;-1;+1
• InChIKey: LXKHQEQLBSJJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iridium(1+) ion cycloocta-1,5-diene hexafluoro-λ^5-phosphanuide bis(methyldiphenylphosphane); iridium(1+) ion (1Z,5Z)-cycloocta-1,5-diene hexafluoro-λ^5-phosphanuide bis(methyldiphenylphosphane)
• IUPAC Traditional name: iridium(1+) ion 1,5-cyclooctadiene bis(methyldiphenylphosphane) hexafluorophosphate; iridium(1+) ion 1,5-cyclooctadiene, (Z,Z)- bis(methyldiphenylphosphane) hexafluorophosphate
• Synonyms: (1,5-Cyclooctadiene)bis(methyldiphenylphosphine)iridium(I) hexafluorophosphate; 1,5-Cyclooctadienebis(methyldiphenylphosphine)iridium(I) hexafluorophosphate; 1,5-环辛二烯双(甲基联苯基磷化氢)铱六氟磷酸盐; 1,5-环辛二烯双(甲基联苯基磷化氢)铱(I)六氟磷酸盐

Database IDs

• CAS Number: 38465-86-0
• MDL Number: MFCD00064800
• PubChem SID: 162244968; 24860482
• PubChem CID: 5702663

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7474
• LogD (pH = 7.4): 3.7474
• Log P: 3.7474
• Molar Refractivity: 61.6977 cm^3
• Polarizability: 24.55536 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in acetone
• Apperance: Crystalline
• Melting Point: 224 °C (dec.)(lit.); 224°C dec.

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C34H38F6IrP3

DETAILS

Sigma Aldrich - 337455

Application
Catalyst for isomerization of allylic alcohols and ethers; hydrogenation.
Packaging
50, 500 mg in glass bottle