1,4-diazabicyclo[2.2.2]octane; chlorocopper

• ChemBase ID: 142734
• Molecular Formular: C6H12ClCuN2
• Molecular Mass: 211.17188
• Monoisotopic Mass: 209.99849857
• SMILES: C1CN2CCN1CC2.Cl[Cu]
• Canonical SMILES: C1CN2CCN1CC2.[Cu]Cl
• InChI: InChI=1S/C6H12N2.ClH.Cu/c1-2-8-5-3-7(1)4-6-8;;/h1-6H2;1H;/q;;+1/p-1
• InChIKey: WHZBKEDMTQJFEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazabicyclo[2.2.2]octane; chlorocopper
• IUPAC Traditional name: cuprous chloride; dabco
• Synonyms: (1,4-Diazabicyclo[2.2.2]octane)copper(I)chloride complex; DABCO®-CuCl complex; (1,4-二氮杂二环[2.2.2]辛烷)氯化亚铜复合物; DABCO®-CuCl 复合物

Database IDs

• CAS Number: 57953-31-8
• MDL Number: MFCD11656088
• PubChem SID: 162236960
• PubChem CID: 71310782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.7987516
• LogD (pH = 7.4): -2.8268335
• Log P: -0.1342359
• Molar Refractivity: 34.0692 cm^3
• Polarizability: 13.381781 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-186 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H12N2 · CuCl

DETAILS

Sigma Aldrich - 703141

Application
Catalyst used for the oxidation of alcohols under mild conditions1
Packaging
1 g in glass bottle
Legal Information
DABCO is a registered trademark of Air Products & Chemicals, Inc.