bis(λ1-copper(1+) ion) toluene ditrifluoromethanesulfonate

• ChemBase ID: 139276
• Molecular Formular: C9H8Cu2F6O6S2
• Molecular Mass: 517.3686392
• Monoisotopic Mass: 515.8258443
• SMILES: Cc1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Cu+].[Cu+]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.Cc1ccccc1.[Cu+].[Cu+]
• InChI: InChI=1S/C7H8.2CHF3O3S.2Cu/c1-7-5-3-2-4-6-7;2*2-1(3,4)8(5,6)7;;/h2-6H,1H3;2*(H,5,6,7);;/q;;;2*+1/p-2
• InChIKey: ATUUSMBCJWYMEG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(λ^1-copper(1+) ion) toluene ditrifluoromethanesulfonate
• IUPAC Traditional name: bis(λ^1-copper(1+) ion) toluene ditriflate
• Synonyms: Cuprous triflate toluene complex; Copper(I) trifluoromethanesulfonate toluene complex (2:1); CuOTf-toluene; Copper(I) triflate toluene complex; Cuprous trifluoromethanesulfonate toluene complex; Trifluoromethanesulfonic acid copper(I) salt toluene complex; Copper(I) trifluoromethanesulfonate toluene complex; 三氟甲烷磺酸亚铜(I)甲苯联合体 (2:1); 三氟甲烷磺酸亚铜(I)甲苯络合物; 三氟甲烷磺酸亚铜(I)甲苯联合体; 三氟甲磺酸亚铜(I)甲苯联合体; 三氟甲烷磺酸亚铜甲苯络合物

Database IDs

• CAS Number: 48209-28-5
• EC Number: 000-000-0
• MDL Number: MFCD01863766; MFCD01863711
• PubChem SID: 24873697; 162233524; 24850465
• PubChem CID: 11656500

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 15.8602 cm^3
• Polarizability: 7.460577 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 180°C dec.
• Flash Point: 168.8 °F; 76 °C; 76°C(168°F)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325; UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; III
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P241-P305+P351+P338-P302+P352-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥97.0% (RT); 98%; 99.9% trace metals basis
• Linear Formula: (CF3SO3Cu)2 · C6H5CH3

DETAILS

Sigma Aldrich - 513512

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 17369

Other Notes
Replacement for the toxic benzene complex; Important coupling reagent; e.g. for photoreactions1; Synthesis of polycyclic furans and butyrolactones2; Reagent for β-lactam formation from β-amino thiol-esters3