ZINC TRIFLUOROMETHANESULFONATE structure

3D Mol Similar

ZINC TRIFLUOROMETHANESULFONATE

: Iupac Name：zinc;trifluoromethanesulfonate; CAS No.: 54010-75-2; Molecular Weight：150.07705; Modify Date.: 2023-03-12 16:31

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1. Names and Identifiers

: 1.1 Name; ZINC TRIFLUOROMETHANESULFONATE; 1.2 Synonyms; Bis(trifluoromethanesulfonato)zinc EINECS 258-922-6 Methanesulfonic acid, 1,1,1-trifluoro-, zinc salt (2:1) Methanesulfonic acid, 1,1,1-trifluoro-, zinc salt, hydrate (2:1:1) MFCD00013229 Trifluoromethane sulfonic acid zinc Trifluoromethanesulfonic acid - zinc (2:1) Trifluoromethanesulfonic acid zinc salt Trifluoromethanesulfonic acid zinc salt hydrate Trifluoromethanesulfonic Acid Zinc(II) Salt trifluoro-methanesulfonicacizincsalt Zinc triflate Zinc triflate hydrate Zinc trifluoromethanesulfonate hydrate (1:2:1) ZINC TRIFLUOROMETHANESULPHONATE Zinc trifluoromethylsulfonate Zinc(II) Triflate Zinc(II) Trifluoromethanesulfonate zinc,trifluoromethanesulfonate Zn(OTf)2; View all

1.3 CAS No.: 54010-75-2

1.4 CID: 104671

1.5 EINECS(EC#): 258-922-6

1.6 Molecular Formula: C2F6O6S2Zn (isomer)

1.7 Inchi: InChI=1S/2CHF3O3S.Zn/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2

1.8 InChIkey: CITILBVTAYEWKR-UHFFFAOYSA-L

1.9 Canonical Smiles: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Zn+2]

1.10 Isomers Smiles: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Zn+2]

2. Properties

2.1 Density: 4.43

2.1 Melting point: ≥300 oC(lit.)

2.1 Boiling point: 162 oC at 760 mmHg

2.1 Precise Quality: 361.83300

2.1 PSA: 131.16000

2.1 logP: 2.26190

2.1 Appearance: white to light-grey powder

2.2 Storage: Hygroscopic. Store under Nitrogen. Ambient temperatures.

2.3 Chemical Properties: white to light-grey powder

2.4 Color/Form: White to light-gray

2.5 Water Solubility: Soluble in water and acetonitrile. Slightly soluble in methanol. Insoluble in dichloromethane.

2.6 Stability: hygroscopic

2.7 StorageTemp: Inert atmosphere,Room Temperature

3. Use and Manufacturing

3.1 Purification Methods: It should be dried at 125o for 2hours at 3mm before use. It is soluble in CH2Cl2 but insoluble in pet ether. [Corey & Shimoji Tetrahedron Lett 24 169 1983.] ZINC TRIFLUOROMETHANESULFONATE Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Symbol: GHS05

4.1 Hazard Codes: C

4.1 Signal Word: Danger

4.1 Risk Statements: R34

4.1 Safety Statements: 26-36/37/39-45

4.1 Packing Group: II

4.1 Hazard Class: 8

4.1 Hazard Declaration: H314

4.1 RIDADR: UN 3261 8/PG 2

4.1 Caution Statement: P280-P305 + P351 + P338-P310

4.1 WGK Germany: 3

4.1 Sensitive: Hygroscopic

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

7. Synthesis Route

54010-75-2Total: 3 Synthesis Route

1493-13-6 268 Suppliers

54010-75-2 77 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 96, p. 6589 - 6593
Yield: null

1493-13-6 268 Suppliers

7440-66-6

54010-75-2 77 Suppliers

Literatures:
Lombard, Jean; Romain, Sophie; Dumas, Stephane; Chauvin, Jerome; Collomb, Marie-Noelle; Daveloose, Denis; Deronzier, Alain; Lepretre, Jean-Claude European Journal of Inorganic Chemistry, 2005 , # 16 p. 3320 - 3330
Yield: ~48%

2794-60-7 34 Suppliers

7733-02-0 682 Suppliers

54010-75-2 77 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 28, p. 1244 - 1246
Yield: null

8. Precursor and Product

precursor:

2794-60-7

7733-02-0

1493-13-6

product :

1493-13-6

1174287-26-3

1174287-22-9

3582-05-6

9. Other Information

9.0 BRN: 4028195

9.1 Reaction

Catalyst for the addition of acetylenes to carbonyls and nitrones.
Claisen rearrangement.
Catalyst for the enantioselective Henry and Aza-Henry reactions.
Pd-catalyzed hydroalkylation of styrenes with zinc reagents.

9.2 Chemical Properties: white to light-grey powder

9.3 General Description: We are committed to bringing you Greener Alternative Products, which adhere to one or more of The 12 Principles of Greener Chemistry. This product has been enhanced for catalytic efficiency. Click here for more information.

9.4 Usage: Zinc trifluoromethanesulfonate acts as a catalyst for the preparation of dithioketals. It is used as a Lewis acid catalyst in silylation reactions. It is also used as a catalyst for greener amine synthesis by reductive amination with hydrogen gas.

10. Computational chemical data

Molecular Weight: 150.07705g/mol
Molecular Formula: C₂F₆O₆S₂Zn
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 361.833191
Monoisotopic Mass: 361.833191
Complexity: 145
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 12
Topological Polar Surface Area: 131
Heavy Atom Count: 17
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 3
CACTVS Substructure Key Fingerprint: AAADcQBAOcBgAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQQAAAAAAAAAABAAAAAAAAIAAAAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==