bis({2-[bis(propan-2-yl)phosphanyl]ethyl})amine; chlorodihydridoiridium

• ChemBase ID: 141273
• Molecular Formular: C16H37ClIrNP2
• Molecular Mass: 533.089202
• Monoisotopic Mass: 533.17190213
• SMILES: CC(C)P(CCNCCP(C(C)C)C(C)C)C(C)C.Cl[Ir]
• Canonical SMILES: CC(P(C(C)C)CCNCCP(C(C)C)C(C)C)C.[Ir]Cl
• InChI: InChI=1S/C16H37NP2.ClH.Ir/c1-13(2)18(14(3)4)11-9-17-10-12-19(15(5)6)16(7)8;;/h13-17H,9-12H2,1-8H3;1H;/q;;+1/p-1
• InChIKey: AZECFTAPXVHFEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({2-[bis(propan-2-yl)phosphanyl]ethyl})amine; chlorodihydridoiridium
• IUPAC Traditional name: bis[2-(diisopropylphosphanyl)ethyl]amine; chlorodihydridoiridium
• Synonyms: [2-[bis(1-methylethyl)phosphino-KP]-N-[2-[bis(1-methylethyl)phosphino-KP]ethyl]ethanamine-KN]chlorodihydroiridium; Chlorodihydrido[bis(2-diisopropylphosphino)ethylamine]iridium(III), mixture of isomers; 氯化二氢[双(2-二异丙基膦)乙胺]铱(III)，同分异构体混合物

Database IDs

• MDL Number: MFCD08457641
• PubChem SID: 24884704

CALCULATED PROPERTIES

• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4796032
• LogD (pH = 7.4): 0.21531475
• Log P: 3.2177
• Molar Refractivity: 101.5398 cm^3
• Polarizability: 37.191036 Å^3

PROPERTIES

Physical Property

• Melting Point: 248-253 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H39ClIrNP2

DETAILS

Sigma Aldrich - 664995

Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.
Application
Catalyst for:
• Preparation of aliphatic amine derivatives via amination of alcohols and diols with amines1
• Hydrogenation of ketones, diketones, unsaturated ketones and aldehydes2,3