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YTTERBIUM(III) TRIFLUOROMETHANESULFONATE HYDRATE structure
YTTERBIUM(III) TRIFLUOROMETHANESULFONATE HYDRATE structure

YTTERBIUM(III) TRIFLUOROMETHANESULFONATE HYDRATE

Iupac Name:trifluoromethanesulfonate;ytterbium(3+)
CAS No.: 54761-04-5
Molecular Weight:620.26100
Modify Date.: 2022-11-05 09:26
Introduction: Versatile rare earth metal catalyst in organic synthesis. YTTERBIUM(III) TRIFLUOROMETHANESULFONATE HYDRATESupplier View more+
1. Names and Identifiers
1.1 Name
YTTERBIUM(III) TRIFLUOROMETHANESULFONATE HYDRATE
1.2 Synonyms

Methanesulfonic acid, 1,1,1-trifluoro-, ytterbium(3+) salt (3:1) MFCD03703499 MFCD06200261 trifluoromethanesulfonate,ytterbium(3+) TRIFLUOROMETHANESULFONIC ACID YTTERBIUM(3) SALT TRIFLUOROMETHANESULFONIC ACID YTTERBIUM(III) SALT HYDRATE YTTERBIUM (III) TRIFLATE YTTERBIUM (III) TRIFLUOROMETHANESULFONATE YTTERBIUM (III) TRIFLUOROMETHANESULPHONATE ytterbium triflate ytterbium trifluoromethanesulfonate Ytterbium trifluoromethanesulphonate Ytterbium(3+) tris(trifluoromethanesulfonate) YTTERBIUM(III) TRIFLATE HYDRATE Ytterbium(III) Trifluoromethanesulfonate YTTERBIUM(III) TRIFLUOROMETHANESULFONATE N-HYDRATE Ytterbium(III) trifluoromethanesulphonate

1.3 CAS No.
54761-04-5
1.4 CID
2733225
1.5 Molecular Formula
C3F9O9S3Yb (isomer)
1.6 Inchi
InChI=1S/3CHF3O3S.Yb/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
1.7 InChkey
AHZJKOKFZJYCLG-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-].[Yb+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-].[Yb+3]
2. Properties
2.1 Melting point
8 °C
2.1 Boiling point
162ºC at 760 mmHg
2.1 Precise Quality
620.79500
2.1 PSA
155.25000
2.1 logP
4.19310
2.1 Appearance
White to Almost white powder to crystal
2.2 StorageTemp
Inert atmosphere,Room Temperature
3. Use and Manufacturing
3.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 26 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (92.31%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (92.31%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (92.31%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
3.2 Usage
Versatile rare earth metal catalyst in organic synthesis. YTTERBIUM(III) TRIFLUOROMETHANESULFONATE HYDRATESupplier
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26-S36
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 RIDADR
UN 3261 8/PG 2
4.1 WGK Germany
3
4.1 Sensitive
Hygroscopic
4.2 Specification

The cas register number of Ytterbium(III) trifluoromethanesulfonate is 54761-04-5. It also can be called as Methanesulfonic acid,1,1,1-trifluoro-, ytterbium(3+) salt (3:1) and the Systematic name about this chemical is ytterbium(3+) tris(trifluoromethanesulfonate). It belongs to the following product categories, such as Boron, Nitrile, Thio,& TM-Cpds, Yb (Ytterbium) Compounds, Catalysts for Organic Synthesis, Classes of Metal Compounds, Homogeneous Catalysts, Metal Triflates, Stable Lewis Acids in Aqueous Media, Synthetic Organic Chemistry, Transition Metal Compounds, Trifluoromethanesulfonate and so on.

Physical properties about Ytterbium(III) trifluoromethanesulfonate are: (1)ACD/LogP: -0.37; (2)ACD/LogD (pH 5.5): -3.87; (3)ACD/LogD (pH 7.4): -3.87; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Polar Surface Area: 62.75Å2; (11)Boiling Point: 162 °C at 760 mmHg; (12)Vapour Pressure: 1.14 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [Yb+3].FC(F)(F)S([O-])(=O)=O.FC(F)(F)S([O-])(=O)=O.FC(F)(F)S([O-])(=O)=O
(2)InChI: InChI=1/3CHF3O3S.Yb/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
(3)InChIKey: AHZJKOKFZJYCLG-DFZHHIFOAO
(4)Std. InChI: InChI=1S/3CHF3O3S.Yb/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
(5)Std. InChIKey: AHZJKOKFZJYCLG-UHFFFAOYSA-K

5. 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

6. NMR Spectrum
7. Other Information
7.0 Merck
14,10106
7.1 Uses
Versatile rare earth metal catalyst in organic synthesis.
7.2 Uses
Ytterbium(III) Trifluoromethanesulfonate functions as a catalyst in the organic synthesis of heterocycles. Also functions as a Lewis acid in variety of organic reactions.
8. Computational chemical data
  • Molecular Weight: 620.26100g/mol
  • Molecular Formula: C3F9O9S3Yb
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 620.7949411
  • Monoisotopic Mass: 620.7949411
  • 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: AAADcQBAPcBgAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAQQAAAAAAAAAABAAAAAAAAIAAAAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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