3D Mol Similar

YTTRIUM(III) ISOPROPOXIDE

Iupac Name：propan-2-olate;yttrium(3+)

CAS No.: 2172-12-5

Molecular Weight：1228.67

Modify Date.: 2022-11-29 09:13

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1. Names and Identifiers

1.1 Name: YTTRIUM(III) ISOPROPOXIDE
1.2 Synonyms: Isopropyl alcohol yttrium salt Isopropyl alcohol yttrium(III) salt Tris(isopropoxy)yttrium Yttrium triisopropoxide Yttrium tris(isopropoxide) Yttriumipropoxideintoluene

1.3 CAS No.: 2172-12-5

1.4 CID: 11550724

1.5 Molecular Formula: C9H21O3Y (isomer)

1.6 Inchi: InChI=1S/3C3H7O.Y/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1;+3

1.7 InChkey: PYLIDHFYDYRZSC-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)[O-].CC(C)[O-].CC(C)[O-].[Y+3]

1.9 Isomers Smiles: CC(C)[O-].CC(C)[O-].CC(C)[O-].[Y+3]

2. Properties

2.1 Density: 0.955 g/mL at 25 °C

2.1 Melting point: 160°C

2.1 Boiling point: 200℃ (1 torr)

2.1 Flash Point: 38 °F

2.1 Precise Quality: 266.05500

2.1 PSA: 27.69000

2.1 logP: 2.62710

2.1 Solubility: Soluble in hexane, toluene, and THF.

2.2 Appearance: White to Almost white powder to crystal

2.3 Storage: Moisture Sensitive. Air Sensitive. Ambient temperatures.

2.4 Water Solubility: soluble in hexane, toluene, and THF.

3. Safety and Handling

3.1 Symbol: GHS02;GHS07;GHS08;

3.1 Hazard Codes: F; C; Xi

3.1 Signal Word: DANGER

3.1 Risk Statements: R34

3.1 Safety Statements: S26;S36/37/39;S45

3.1 Packing Group: II

3.1 Hazard Class: 4.1

3.1 Hazard Declaration: H225; H304; H315; H319; H335 + H336; H361d; H373

3.1 RIDADR: UN 2924 3/PG 2

3.1 Caution Statement: P210-P261-P281-P301 + P310-P305 + P351 + P338-P331

3.1 WGK Germany: 3

3.1 Sensitive: Moisture Sensitive

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable solids, Category 2

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)	H228 Flammable solid H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P370+P378 In case of fire: Use ... to extinguish. 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

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Other Information

6.0 Usage: Yttrium(III) isopropoxide is used as organic intermediate. It acts as useful catalyst for Ring-opening polymerization, synthesis of nanocomposites and generation of reactive enolates.

6.1 Usage: Yttrium(III) isopropoxide is used in asymmetric catalysis applications. It acts as a catalyst for stereoselective conjugate addition reactions and ring-opening polymerizations. It serves as a precursor for the generation of reactive enolates by enantioselective protonation reactions and nanocomposites synthesis. Further, it is used in the preparation of flat hafnium(IV) oxide films. In addition to this, it is used to improve the thermal conductivity of polycrystalline aluminum nitride (AlN) ceramics.

7. Computational chemical data

Molecular Weight: 1228.67g/mol
Molecular Formula: C₉H₂₁O₃Y
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 266.054908
Monoisotopic Mass: 266.054908
Complexity: 10.8
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 69.2
Heavy Atom Count: 13
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: AAADceBwMAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==