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Zirconium tetrachloride
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Name

Zirconium tetrachloride

 EINECS 233-058-2
CAS No. 10026-11-6 Density 2.8 g/cm3
PSA 0.00000 LogP 2.75800
Solubility Soluble in water Melting Point 437 °C
Formula ZrCl4 Boiling Point 331 °C
Molecular Weight 233.036 Flash Point N/A
Transport Information UN 2503 8/PG 3 Appearance White fine powder
Safety 26-36/37/39-45-8 Risk Codes 14-22-34
Molecular Structure Molecular Structure of 10026-11-6 (Zirconium tetrachloride) Hazard Symbols CorrosiveC
Synonyms

Zirconiumchloride (ZrCl4) (8CI);Orgatix ZB 126;Tetrachlorozirconium;Zirconiumchloride;Zirconium chloride (Zr2Cl8);Zirconium tetrachloride;Zirconium(IV)chloride;

Article Data 165

Zirconium tetrachloride Synthetic route

zirconium monocarbide

7782-50-5

chlorine

10026-11-6

zirconium(IV) chloride

Conditions
ConditionsYield
In neat (no solvent) byproducts: coal, SiCl4; half continuous process with vertical silica tube by passing of Cl2 from below and addition of ZrC from top; damping of overheating reaction by addition of ZrSiO4 or ZrSiO4/C; elimination of residue (coal with 4.3% Zr) in 24 h;; condensation in Ni-vessel at >80°C to separate SiCl4;;94.6%
In neat (no solvent) byproducts: coal, SiCl4; half continuous process with vertical silica tube by passing of Cl2 from below and addition of ZrC from top; damping of overheating reaction by addition of ZrSiO4 or ZrSiO4/C; elimination of residue (coal with 4.3% Zr) in 24 h;; condensation in Ni-vessel at >80°C to separate SiCl4;;94.6%
In neat (no solvent) formation starts at 250°C; main product at 300-400°C; end of chloration at red heat;; removal under exclusion of air, melting under CO2;;>99
17099-99-9

tetrachloro-2,2'-bipyridylzirconium

A

366-18-7

[2,2]bipyridinyl

B

10026-11-6

zirconium(IV) chloride

Conditions
ConditionsYield
In neat (no solvent) heating under N2 above 400 °C;
7440-67-7

zirconium

7782-50-5

chlorine

10026-11-6

zirconium(IV) chloride

Conditions
ConditionsYield
With char coal In neat (no solvent) briquetting with a tenfold excess of char coal; heating the dry briquets at 600-650°C in stream of dry Cl2;; condensation of ZrCl4 in spherical condenser;;
chlorinating metallic Zr with dry chlorine at 453-693 K;; sublimation in a stream of dry hydrogen; elem. anal.;;
With pyrographite In neat (no solvent) calcinating of a mixture of Zr and C under Cl2;;
7719-09-7

thionyl chloride

7440-67-7

zirconium(IV) oxide

10026-11-6

zirconium(IV) chloride

Conditions
ConditionsYield
In neat (no solvent) heating of calcinated ZrO2 at 200-250°C with 5-6fold amount of SOCl2;;
In neat (no solvent) heating at 400°C;;>99
In neat (no solvent) heating below 400°C and then increasing temp.;;
75-44-5

phosgene

zirconium silicate

10026-11-6

zirconium(IV) chloride

Conditions
ConditionsYield
In neat (no solvent) byproducts: SiO2; reaction at 1300°C;;
75-44-5

phosgene

baddeleyite

10026-11-6

zirconium(IV) chloride

Conditions
ConditionsYield
In neat (no solvent) heating baddeleyite in a rotary furnace to 500-600°C, countercurrent of COCl2;; extraction by heating with lime;;
75-44-5

phosgene

7440-67-7

zirconium(IV) oxide

10026-11-6

zirconium(IV) chloride

Conditions
ConditionsYield
In neat (no solvent) heating;;
In neat (no solvent) heating at 400°C in a very slow stream of COCl2;;
In neat (no solvent) heating at 600-700°C;; sublimation in a stream of N2;;
10294-34-5

boron trichloride

7440-67-7

zirconium(IV) oxide

10026-11-6

zirconium(IV) chloride

Conditions
ConditionsYield
In neat (no solvent) byproducts: H3BO3; on heating;;
In neat (no solvent) heating 2 hours in vac. at 200°C; back reaction at higher temperatures;;
In neat (no solvent) heating in an evacuated tube at 200°C;;
In neat (no solvent) heating 2 hours in vac. at 200°C; back reaction at higher temperatures;;

zirconium(IV) sulfate

barium(II) chloride

10026-11-6

zirconium(IV) chloride

Conditions
ConditionsYield
In neat (no solvent) heating at 300°C;;
7446-70-0

aluminium trichloride

7440-67-7

zirconium(IV) oxide

10026-11-6

zirconium(IV) chloride

Conditions
ConditionsYield
In neat (no solvent) heating 2 hours in vac. at 250°C;;
In neat (no solvent) byproducts: Al2O3; heating of pur, at 1200°C calcinated ZrO2 with an excess of AlCl3 in vacuum at 250°C;;
In neat (no solvent) heating 2 hours in vac. at 250°C;;

Zirconium tetrachloride Consensus Reports

Reported in EPA TSCA Inventory.

Zirconium tetrachloride Standards and Recommendations

OSHA PEL: TWA 5 mg(Zr)/m3; STEL 10 mg(Zr)/m3; Not Classifiable as a Human Carcinogen
ACGIH TLV: TWA 5 mg(Zr)/m3; STEL 10 mg(Zr)/m3
DFG MAK: 1 mg(Zr)/m3
DOT Classification:  8; Label: Corrosive

Zirconium tetrachloride Specification

The Zirconium chloride with CAS registry number of 10026-11-6 is also known as Zirconium tetrachloride. The IUPAC name is Tetrachlorozirconium. Its EINECS registry number is 233-058-2. In addition, the formula is ZrCl4 and the molecular weight is 233.02. This chemical is a white fine powder and soluble in water. As it is not stable at normal temperature and pressure, it should be sealed in ventilated and dry place without light. Furthermore, this chemical can be used as analytical reagent, organic synthesis catalyst, water repellent and tanning agent.

Physical properties about Zirconium chloride are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)Enthalpy of Vaporization: 16.15 kJ/mol; (4)Vapour Pressure: 33900 mmHg at 25°C; (5)Exact Mass: 231.777164; (6)MonoIsotopic Mass: 229.780115; (7)Heavy Atom Count: 5; (8)Complexity: 19.1; (9)Covalently-Bonded Unit Count: 1.

Preparation of Zirconium chloride: it can be prepared by the transformation of cobalt dioxide. These refractory oxides are first converted to the tetrachloride, which can be distilled at high temperatures. Reaction equation is as follows:

ZrO2 + 2 C + 2 Cl2 → ZrCl4 + 2 CO

When you are using this chemical, please be cautious about it. As a chemical, it is harmful if swallowed and it may cause burns. What's more, it reacts violently with water. During using it, wear suitable protective clothing, gloves and eye/face protection. Keep container dry. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately

You can still convert the following datas into molecular structure:
1. Canonical SMILES: Cl[Zr](Cl)(Cl)Cl
2. InChI: InChI=1S/4ClH.Zr/h4*1H;/q;;;;+4/p-4
3. InChIKey: DUNKXUFBGCUVQW-UHFFFAOYSA-J

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 489mg/kg (489mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH		 Journal de Pharmacologie. Vol. 14, Pg. 437, 1983.
rat LD50 oral 1688mg/kg (1688mg/kg)   Hygiene and Sanitation Vol. 31(7-9), Pg. 328, 1966.

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