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940-71-6

Basic Information
CAS No.: 940-71-6
Name: Phosphonitrilic chloride trimer
Article Data: 62
Molecular Structure:
Molecular Structure of 940-71-6 (Phosphonitrilic chloride trimer)
Formula: Cl6N3P3
Molecular Weight: 347.659
Synonyms: 1,3,5,2,4,6-Triazatriphosphorine,2,2,4,4,6,6-hexachloro-2,2,4,4,6,6-hexahydro- (8CI,9CI);Phosphonitrilechloride, trimer (6CI);2,2,4,4,6,6-Hexachloro-2,2,4,4,6,6-hexahydro-1,3,5,2,4,6-triazatriphosphorine;2,2,4,4,6,6-Hexachlorocyclotriphosphazatriene;2,2,4,4,6,6-Hexachlorocyclotriphosphazene;Cyclophosphazene dichloride trimer;Hexachlorocyclotriphosphazene;Dichlorophosphazene cyclic trimer;Dichlorophosphazene trimer;Hexachloro-1,3,5,2,4,6-triazatriphosphorine;Hexachlorocyclophosphazatriene;2l5,4l5,6l5-1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexachloro-;Hexachlorotriphosphazene;Hexachlorotriphosphonitrile;NSC 209799;NSC 2667;Phosnic 390;Phosphonitrilechloride, cyclic trimer;Triphosphonitrilic chloride;
EINECS: 213-376-8
Density: 2.568 g/cm3
Melting Point: 112-115 °C(lit.)
Boiling Point: 127 °C (13 mmHg)
Solubility: Insoluble in water
Appearance: white crystalline powder
Hazard Symbols: CorrosiveC
Risk Codes: 14-34-20/21/22
Safety: 26-36/37/39-45-7/8-41
Transport Information: UN 3260 8/PG 2
PSA: 55.83000
LogP: 5.57820
Synthetic route
10026-13-8, 874483-75-7

phosphorus pentachloride

12125-02-9

ammonium chloride

940-71-6

2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine

Conditions
ConditionsYield
With pyridine; magnesium chloride In chlorobenzene at 80 - 132℃; Inert atmosphere;71%
Stage #1: ammonium chloride With pyridine; magnesium chloride In 1,1,2,2-tetrachloroethane at 145℃; for 12h;
Stage #2: phosphorus pentachloride In 1,1,2,2-tetrachloroethane at 145℃; Solvent; Temperature;
61.78%
In chlorobenzene at 120 - 130℃; Inert atmosphere; Reflux;60.6%
10026-13-8, 874483-75-7

phosphorus pentachloride

12125-02-9

ammonium chloride

A

940-71-6

2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine

B

14514-98-8

(NPCl2)8

C

2950-45-0

octachlorocyclotetraphosphazene

D

Cl18N9P9

E

13596-41-3

pentakisphosphorus nitride dichloride

F

2851-52-7

hexakisphosphorus nitride dichloride

G

13827-30-0

heptakisphosphorus nitride dichloride

Conditions
ConditionsYield
In chlorobenzene Schlenk technique; Reflux;A 64%
B 6%
C 5%
D 2%
E 16%
F 16%
G 13%
1586-73-8

tris(trimethylsilyl)amine

10026-13-8, 874483-75-7

phosphorus pentachloride

940-71-6

2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine

Conditions
ConditionsYield
In dichloromethane inert atmosphere; dropwise addn. of 1 equiv. PCl5 to amine at 25°C, stirring for 12 h; not isolated, detd. by (31)P-NMR spectroscopy;49%
10026-13-8, 874483-75-7

phosphorus pentachloride

ammonium chloride

940-71-6

2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine

Conditions
ConditionsYield
In chlorobenzene react. of PCl5 with NH4Cl (ratio 1:1.5) in C6H5Cl at 124-127 °C (20-50 h);;40%
In chlorobenzene react. of PCl5 with NH4Cl (ratio 1:1.2) in C6H5Cl at 132-134 °C (20 h);;20-22
In further solvent(s) in 1,1,2,2-tetrachloroethane; recrystn. from petroleum ether;
10026-13-8, 874483-75-7

phosphorus pentachloride

7664-41-7

ammonia

940-71-6

2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine

Conditions
ConditionsYield
In further solvent(s) passing gaseous NH3 in a soln. of PCl5 in (CHCl2)2;;16%
1586-73-8

tris(trimethylsilyl)amine

10026-13-8, 874483-75-7

phosphorus pentachloride

A

940-71-6

2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine

B

40678-60-2

trichloro(trimethylsilyl)phosphoranimine

Conditions
ConditionsYield
In dichloromethane inert atmosphere; dropwise addn. of 0.5-1 equiv. PCl5 to amine at -78 or25°C, stirring for 30 min to 12 h; yields depending on educt rat io, reaction temp., time and rate of addn.; product mixt. not sepd., detd. by (31)P-NMR spectroscopy;A 5%
B 5%
7719-09-7

thionyl chloride

28950-34-7

tetrasulfur tetranitride

7719-12-2, 52843-90-0

phosphorus trichloride

940-71-6

2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine

Conditions
ConditionsYield
In benzene addn. of PCl3 to a soln. of S4N4 in C6H6 containing SOCl2; formation of a brown main product and crystals of (PNCl2)3;;
In benzene addn. of PCl3 to a soln. of S4N4 in C6H6 containing SOCl2; formation of a brown main product and crystals of (PNCl2)3;;
10124-48-8

mercury amidochloride

10026-13-8, 874483-75-7

phosphorus pentachloride

A

940-71-6

2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine

B

phosphorus chloride nitride

C

ammonium chloride

D

mercury dichloride

Conditions
ConditionsYield
In neat (no solvent) heating with HgNH2Cl; formation of a mixture of P3N3Cl6, (PNCl2)(n), HgCl2 and NH4Cl;;
In neat (no solvent) heating with HgNH2Cl; formation of a mixture of P3N3Cl6, (PNCl2)(n), HgCl2 and NH4Cl;;
10026-13-8, 874483-75-7

phosphorus pentachloride

7664-41-7

ammonia

A

940-71-6

2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine

B

2950-45-0

octachlorocyclotetraphosphazene

C

ammonium chloride

Conditions
ConditionsYield
In tetrachloromethane pptn. of NH4Cl from a soln. of 3 g PCl5 in 1000 ml CCl4 half-saturated with gaseous NH3 at -3 °C; soln. contains (PNCl2)3 and (PNCl2)4;; evapn. of the mother liquor, fractional crystn. from toluene;;
In tetrachloromethane pptn. of NH4Cl from a soln. of 3 g PCl5 in 1000 ml CCl4 half-saturated with gaseous NH3 at -3 °C; soln. contains (PNCl2)3 and (PNCl2)4;; evapn. of the mother liquor, fractional crystn. from toluene;;

ammonium chloride

7782-50-5

chlorine

7719-12-2, 52843-90-0

phosphorus trichloride

A

940-71-6

2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine

B

cyclic polyphosphorus nitride dichloride

cyclic polyphosphorus nitride dichloride

C

2950-45-0

octachlorocyclotetraphosphazene

Conditions
ConditionsYield
In further solvent(s) dissolving PCl3 distd. under N2 in benzyl chloride distd. under N2; addn. of NH4Cl dryed in vac. and passing in the corresponding amount of Cl2; heating in a stream of N2 at 130 °C; removal of formed HCl by a stream of N2;; filtration, distg. off the solvent at 40 °C and 0.5 Torr; recrystn. from petroleum ether; product contains small amounts of higher polymers;;
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    Name: Phosphonitrilic chloride trimer Synonyms: 1,3,5-Triaza-2,4,6-triphosphorin-2,2,4,4,6,6-hexachloride CAS: 940-71-6 MF: Cl6N3P3 Appearance: white powder Storage:Store in cool and dry place, away from sun light. Package: 25kgs/drum Applic

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Chemistry

Molecule structure of Hexachlorocyclotriphosphazene (CAS NO.940-71-6):

IUPAC Name: 1,1,3,3,5,5-Hexachloro-2,4,6-triaza-1λ5,3λ5,5λ5-triphosphacyclohexa-1,3,5-triene
Molecular Formula: Cl6N3P3
Molecular Weight: 347.66 g/mol
EINECS: 213-376-8
Melting Point: 112-115 °C(lit.)
Density: 1.98 g/mL at 25 °C(lit.)
Boiling Point: 127 °C (13 mmHg)
Sensitive: Moisture Sensitive
Surface Tension: 120.7 dyne/cm
XLogP3-AA: 5.3
H-Bond Acceptor: 3
Canonical SMILES: N1=P(N=P(N=P1(Cl)Cl)(Cl)Cl)(Cl)Cl
InChI: InChI=1S/Cl6N3P3/c1-10(2)7-11(3,4)9-12(5,6)8-10  
InChIKey: UBIJTWDKTYCPMQ-UHFFFAOYSA-N
Product Categories: API intermediates

Production

The reaction of PCl5 and NH4Cl affords substances with the empirical formula PNCl2: Purification by sublimation gives mainly the trimer (PNCl2)3 and tetramer (PNCl2)4. These rings were described by Liebig in 1832 in his study of the reaction of PCl5 and NH3:
PCl5 + NH4Cl → 1/n (NPCl2)n + 4 HCl
Typically reactions are conducted in chlorobenzene solution.

Safety Profile

Hazard Codes: CCorrosive
Risk Statements: 14-34-20/21/22 
14:  Reacts violently with water
20:  Harmful by inhalation 
21:  Harmful in contact with skin 
22:  Harmful if swallowed 
34:  Causes burns 
Safety Statements: 26-36/37/39-45-7/8-41
7:  Keep container tightly closed 
8:  Keep container dry 
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
36:  Wear suitable protective clothing  
37:  Wear suitable gloves  
39:  Wear eye/face protection 
41:  In case of fire and/or explosion do not breathe fumes 
45:  In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) 
RIDADR: UN 3260 8/PG 2
WGK Germany: 3
F: 21
HazardClass: 8
PackingGroup: II

Specification

 Hexachlorocyclotriphosphazene (CAS NO.940-71-6) also named as Cyclophosphazene dichloride trimer ; Cyclophosphonitrilic chloride trimer ;  Dichlorocyclophosphazine trimer ; Hexachloro-1,3,5,2,4,6-triazatriphosphorine ; Hexachlorophosphazene ; Phosphonitrile chloride, cyclic trimer ; Phosphonitrilic chloride trimer ;  Triphosphonitrile chloride ; 1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexachloro-2,2,4,4,6,6-hexahydro- ; 2,2,4,4,6,6-Hexachloro-1,3,5-triaza-2,4,6-triphosphorine ; 2lambda5,4lambda5,6lambda5-1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexachloro- . Hexachlorocyclotriphosphazene (CAS NO.940-71-6) is white crystalline powder.