YTTRIUM(III) TRIFLUOROMETHANESULFONATE

Iupac Name：trifluoromethanesulfonate;yttrium(3+)

CAS No.: 52093-30-8

Molecular Weight：536.095

Modify Date.: 2022-11-22 18:06

Introduction:

Used to promote the glycosylation of glycosyl fluoride and as a catalyst for the preparation of pyridine and quinoline derivatives; enolate addition reaction for the preparation of epoxide catalyst

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1. Names and Identifiers

1.1 Name: YTTRIUM(III) TRIFLUOROMETHANESULFONATE
1.2 Synonyms: Methanesulfonic acid, 1,1,1-trifluoro-, yttrium(3+) salt (3:1) MFCD00209623 trifluoromethanesulfonate,yttrium(3+) Trifluoromethanesulfonic Acid Yttrium(III) Salt YTTRIUM (III) TRIFLUOROMETHANESULPHONATE YTTRIUM TRIFLATE YTTRIUM TRIFLUOROMETHANESULFONATE YTTRIUM TRIFLUOROMETHANESULFONATE, hydrate Yttrium tris(trifluoromethanesulfonate) Yttrium(III) TrifL YTTRIUM(III) TRIFLATE

1.3 CAS No.: 52093-30-8

1.4 CID: 2733939

1.5 Molecular Formula: C3F9O9S3Y (isomer)

1.6 Inchi: InChI=1S/3CHF3O3S.Y/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3

1.7 InChkey: JPJIEXKLJOWQQK-UHFFFAOYSA-K

1.8 Canonical Smiles: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Y+3]

1.9 Isomers Smiles: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Y+3]

2. Properties

2.1 Density: 1.7

2.1 Boiling point: 162 °C at 760 mmHg

2.1 Precise Quality: 535.76200

2.1 PSA: 196.74000

2.1 logP: 3.39660

2.1 Appearance: white Powder

2.2 Chemical Properties: white crystalline powder YTTRIUM(III) TRIFLUOROMETHANESULFONATESupplier

2.3 Color/Form: white

2.4 Stability: hygroscopic

2.5 StorageTemp: Inert atmosphere,Room Temperature

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S36

3.1 Packing Group: III

3.1 Hazard Class: 8

3.1 Hazard Declaration: H315

3.1 RIDADR: 1759

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

6. Other Information

6.0 Chemical Properties: white crystalline powder

6.1 Uses: Yttrium(III) trifluoromethanesulfonate is a lewis acid catalyst used in the conversion of enantioenriched N-?acyloxazolidinones to chiral esters, amides, and acids.

6.2 Uses: Recently used to promote glycosidation of glycosyl fluorides and as a catalyst in the preparation of pyridine and quinoline derivatives.

7. Computational chemical data

Molecular Weight: 536.095g/mol
Molecular Formula: C₃F₉O₉S₃Y
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 535.761912
Monoisotopic Mass: 535.761912
Complexity: 145
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 18
Topological Polar Surface Area: 197
Heavy Atom Count: 25
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: 4
CACTVS Substructure Key Fingerprint: AAADcQBAPcBgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQQAAAAAAAAAABAAAAAAAAIAAAAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==