CAS 10026-11-6|Zirconium(IV) chloride|Tetrachlorozirconium|四氯化锆|tetrachlorozirconium|Zirconium(IV) chloride|zirconium(IV) chloride|氯化锆(IV)|Zirconium tetrachloride|zirconium tetrachloride|Tetr...

General Information

Structure

Molecular Formula

Cl₄Zr

Molecular Mass

233.036

Exact Mass

229.78011472

Charge

InChI

InChI=1S/4ClH.Zr/h4*1H;/q;;;;+4/p-4

InChIKey

DUNKXUFBGCUVQW-UHFFFAOYSA-J

Canonic Smiles

Cl[Zr](Cl)(Cl)Cl

Isomeric Smiles

Cl[Zr](Cl)(Cl)Cl

Calculated Properties

JChem

LogD (pH = 7.4)

2.54

LogD (pH = 5.5)

2.54

Log P

2.54

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Polar Surface Area

0.00

Polarizability

11.96

Molar Refractivity

24.55

LOG S

-1.86

Data Source

Names and Identifiers

Synonyms

Zirconium(IV) chloride四氯化锆TetrachlorozirconiumZirconium(IV) chlorideZirconium tetrachloride氯化锆(IV)ZrCl4TetrachlorozirconiumZirconium(IV) chloridezirconium tetrachlorideZirconium chloride

IUPAC name

tetrachlorozirconium

IUPAC Traditional name

zirconium(IV) chloride zirconium chloride

Names and Identifiers

Registration numbers

CAS Number

10026-11-6

PubChem SID

248529622486191224883414162224535223443035

EC Number

233-058-2

MDL Number

MFCD00011306

Wikipedia Title

Zirconium(IV)_chloride

Chemspider ID

23202

Merck Index

1410174

PubChem CID

24817

PubMed Citation Links

195725871218986021526849183873312300767722545205

Reaxys Registry

SureChEMBL Database

ACToR Database

CHEBI ID

CompTox Database

Registration numbers

Properties

Product Information

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Wikipedia

Zirconium(IV)_chloride

Sigma Aldrich

647640

Packaging
5, 25 g in ampule

357405

Application
For applications in organozirconium chemistry.1Activates pyrrolidines for improved conversion, via a modified Bouveault reaction, to the corresponding α,α-dimethylamines.2
Packaging
10, 100 g in glass bottle

221880

Application
Activates pyrrolidines for improved conversion, via a modified Bouveault reaction, to the corresponding α,α-dimethylamines.1
Suitable for nuclear reactor applications.
Packaging
5, 100, 500 g in glass bottle

ChEBI

CHEBI:77566

A zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom.

Molecule Details

References

PubChem Literature

From Data Sources

• Highly efficient and reusable catalyst for acetylation of phenols, thiols, amines and alcohols under solvent-free conditions, claimed to be superior to metal triflates: Synlett, 627 (2004).

• Catalyzes the trans-hydrostannylation of acetylenes with Tri-n-butyltin hydride, A13298: J. Chem. Soc., Chem. Commun., 2405 (1995); J. Org. Chem., 61, 4568 (1996). Allylstannanes also add trans-selectively to acetylenes under similar conditions: J. Chem. Soc., Chem. Commun., 1513 (1996).

• For a brief feature on uses of this reagent in synthesis, see: Synlett, 1073 (2003).

• In the presence of ZrCl₄, chloromethyl ethers are formed under mild conditions from acid chlorides and trioxane or paraformaldehyde: Tetrahedron Lett., 43, 6317 (2002).

• Lewis acid. Promotes the rearrangement of hydroxy sulfones to ketones: J. Chem. Soc., Chem. Commun., 2289 (1994).

• Superior catalyst for the Fries rearrangement of aryl acetates, giving the least hindered ortho-acetyl phenol in high yields at ambient temperatures: Tetrahedron Lett., 37, 7659 (1996).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

tetrachlorozirconium

IUPAC Traditional name

zirconium(IV) chloride zirconium chloride

Registration numbers

CAS Number

10026-11-6

PubChem SID

248529622486191224883414162224535223443035

EC Number

233-058-2

MDL Number

MFCD00011306

Wikipedia Title

Zirconium(IV)_chloride

Chemspider ID

23202

Merck Index

1410174

PubChem CID

24817

PubMed Citation Links

195725871218986021526849183873312300767722545205

Reaxys Registry

SureChEMBL Database

ACToR Database

CHEBI ID

CompTox Database

Molecule Details

Zirconium(IV)_chloride

Sigma Aldrich

647640

Packaging
5, 25 g in ampule

357405

221880

ChEBI

CHEBI:77566

A zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom.

References

PubChem Literature

From Data Sources

• Highly efficient and reusable catalyst for acetylation of phenols, thiols, amines and alcohols under solvent-free conditions, claimed to be superior to metal triflates: Synlett, 627 (2004).

• For a brief feature on uses of this reagent in synthesis, see: Synlett, 1073 (2003).

• In the presence of ZrCl₄, chloromethyl ethers are formed under mild conditions from acid chlorides and trioxane or paraformaldehyde: Tetrahedron Lett., 43, 6317 (2002).

• Lewis acid. Promotes the rearrangement of hydroxy sulfones to ketones: J. Chem. Soc., Chem. Commun., 2289 (1994).

• Superior catalyst for the Fries rearrangement of aryl acetates, giving the least hindered ortho-acetyl phenol in high yields at ambient temperatures: Tetrahedron Lett., 37, 7659 (1996).

Bioactivity

PubChem BioAssay

Properties

Product Information

Molecule

ID:130255