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Thiophosphoryl chloride

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Name

Thiophosphoryl chloride

EINECS 223-622-6
CAS No. 3982-91-0 Density 1.789 g/cm3
PSA 41.90000 LogP 3.57790
Solubility hydrolyzes in H2O, forming H3PO4, HCl, H2S; hydrolyzes rapidly in alkaline solutions; soluble benzene, CCl4, CS2, chloroform [MER06] Melting Point -35 °C
Formula Cl3PS Boiling Point 125 °C at 760 mmHg
Molecular Weight 169.399 Flash Point N/A
Transport Information UN 1837 8/PG 2 Appearance UN 1837 8/PG 2
Safety 26-28-36/37/39-45-61 Risk Codes 22-26-34-52/53
Molecular Structure Molecular Structure of 3982-91-0 (Thiophosphoryl chloride) Hazard Symbols VeryT+
Synonyms

Thiophosphorylchloride (8CI);NSC 158334;Phosphorothionic trichloride;Phosphorus sulfidetrichloride;Phosphorus sulfochloride;Phosphorus thiochloride;Phosphorusthiotrichloride;Phosphorus trichloride sulfide;Thiophosphoric acidtrichloride;Thiophosphoric trichloride;Thiophosphoryl chloride (PSCl3);Thiophosphoryl trichloride;Trichlorophosphine sulfide;Trichlorophosphorusthioxide;phosphorothioic trichloride;Fosforthiochlorid;Phosphorus thiochloride;

Article Data 134

Thiophosphoryl chloride Synthetic route

7704-34-9

sulfur

7719-12-2, 52843-90-0

phosphorus trichloride

3982-91-0

trichlorothiophosphine

Conditions
ConditionsYield
With disulfur dichloride; iron(III) chloride In neat (no solvent) addn. of a mixt. of 140 g PCl3 and 1.7 g S2Cl2 drop by drop to a hot mixt. of 160 g PSCl3, 2 g anhydrous FeCl3 and 38 g S on stirring and refluxing (4.5 h); refluxing for 1 h, distg. off PSCl3;;100%
In neat (no solvent) react. molten S with PCl3 at 124-126 °C at ambient pressure; use of a catalyst formed on melting S with active carbon and boiling in PSCl3 at 200 °C;;
disulfur dichloride In not given react. with S2Cl2 as catalyst;;

barium sulfide

10026-13-8, 874483-75-7

phosphorus pentachloride

A

3982-91-0

trichlorothiophosphine

B

phosphorous (V) sulfide

C

barium(II) chloride

Conditions
ConditionsYield
In neat (no solvent) react. on heating under blazing up;;

calcium(II) sulfide

10026-13-8, 874483-75-7

phosphorus pentachloride

A

3982-91-0

trichlorothiophosphine

B

phosphorous (V) sulfide

C

calcium chloride

Conditions
ConditionsYield
In neat (no solvent) react. on heating under blazing up;;
10026-13-8, 874483-75-7

phosphorus pentachloride

mercury sulfide

A

3982-91-0

trichlorothiophosphine

B

phosphorous (V) sulfide

C

mercury dichloride

Conditions
ConditionsYield
In neat (no solvent) byproducts: thiosulfate; react. on heating;;
7719-09-7

thionyl chloride

phosphorus

A

10025-67-9

disulfur dichloride

B

3982-91-0

trichlorothiophosphine

C

10026-13-8, 874483-75-7

phosphorus pentachloride

D

7446-09-5

sulfur dioxide

E

7719-12-2, 52843-90-0

phosphorus trichloride

Conditions
ConditionsYield
In neat (no solvent) excess of SOCl2; 180°C;;
In neat (no solvent) excess of SOCl2; 180°C;;
7446-09-5

sulfur dioxide

7719-12-2, 52843-90-0

phosphorus trichloride

A

3982-91-0

trichlorothiophosphine

B

7704-34-9

sulfur

Conditions
ConditionsYield
In neat (no solvent) byproducts: POCl3; decompn. of SO2- and PCl3-vapours in a calcinating tube;; formation of POCl3, PSCl3 and a small amount of S;;
In neat (no solvent) byproducts: POCl3; decompn. of SO2- and PCl3-vapours in a calcinating tube;; formation of POCl3, PSCl3 and a small amount of S;;
7446-09-5

sulfur dioxide

7719-12-2, 52843-90-0

phosphorus trichloride

A

3982-91-0

trichlorothiophosphine

Conditions
ConditionsYield
tetramethyl ammonium-pyrosulfite 50°C;
phosphorus tribromide 50°C;
phosphorus(V) oxybromide 50°C;
10025-67-9

disulfur dichloride

tricalcium diphosphate

A

3982-91-0

trichlorothiophosphine

C

7719-12-2, 52843-90-0

phosphorus trichloride

Conditions
ConditionsYield
With silica gel In neat (no solvent) byproducts: SiCl4; react. of Ca3(PO4)2 with S2Cl2 at 1000 °C in presence of SiO2;; after 1 h 9.5 % phosphate are caused to react.;;
In neat (no solvent) react. of Ca3(PO4)2 with S2Cl2 at 1000 °C;; after 1 h 19.5 % phosphate are caused to react.;;
In neat (no solvent) react. of Ca3(PO4)2 with S2Cl2 at 1000 °C;; after 1 h 19.5 % phosphate are caused to react.;;
With SiO2 In neat (no solvent) byproducts: SiCl4; react. of Ca3(PO4)2 with S2Cl2 at 1000 °C in presence of SiO2;; after 1 h 9.5 % phosphate are caused to react.;;
10025-67-9

disulfur dichloride

phosphorus

A

3982-91-0

trichlorothiophosphine

B

7704-34-9

sulfur

C

7719-12-2, 52843-90-0

phosphorus trichloride

Conditions
ConditionsYield
In neat (no solvent) addn. of P (excess) to boiling S2Cl2;;
10025-67-9

disulfur dichloride

phosphorus

A

3982-91-0

trichlorothiophosphine

B

7704-34-9

sulfur

Conditions
ConditionsYield
In neat (no solvent) addn. of P to boiling S2Cl2;;
In neat (no solvent) react. at boiling temp.;;
With Fe or Al In neat (no solvent) heating P with S2Cl2 in presence of Fe or Al;;
In neat (no solvent) heating P with S2Cl2;;

Thiophosphoryl chloride Specification

The Thiophosphoryl chloride, with the CAS registry number 3982-91-0 and EINECS registry number 223-622-6, has the systematic name of phosphorothioic trichloride. It is a kind of is a fuming, colorless liquid with a pungent odor, and belongs to the product category of Inorganic Chemicals. It is soluble in benzene, carbon tetrachloride, chloroform, and carbon disulfide. And the molecular formula of this chemical is Cl3PS. What's more, it is used to prepare thiophosphorylate organic compounds, such as to produce insecticides.

The physical properties of Thiophosphoryl chloride are as following: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.994; (4)ACD/LogD (pH 7.4): 0.994; (5)ACD/BCF (pH 5.5): 3.355; (6)ACD/BCF (pH 7.4): 3.355 ; (7)#H bond acceptors: 0; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 41.9 Å2; (11)Index of Refraction: 1.562; (12)Molar Refractivity: 30.73 cm3; (13)Molar Volume: 94.705 cm3; (14)Polarizability: 12.182×10-24cm3; (15)Surface Tension: 57.747 dyne/cm; (16)Density: 1.789 g/cm3; (17)Flash Point: °CEnthalpy of ; (18)Vaporization: 34.789 kJ/mol; (19)Boiling Point: 125 °C at 760 mmHg; (20)Vapour Pressure: 15.031 mmHg at 25°C. 

Preparation of Thiophosphoryl chloride: The most common and practical synthesis of the chemcial, which is also used in industrial manufacturing, is directly reacting phosphorus trichloride with excess sulfur at 180 °C.
PCl3 + S → PSCl3

Uses of Thiophosphoryl chloride: It can hydrolyze rapidly in basic or hydroxylic solutions, such as alcohols and amines, to produce thiophosphates.
PSCl3 + 4H2O → H3PO4 + H2S + 3HCl
PSCl3 + H2O → HOP(S)Cl2 + HCl

You should be cautious while dealing with this chemical. It is harmful if swallowed, and may also cause burns. It is also harmful to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); Avoid release to the environment. Refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: P(=S)(Cl)(Cl)Cl
(2)InChI: InChI=1/Cl3PS/c1-4(2,3)5
(3)InChIKey: WQYSXVGEZYESBR-UHFFFAOYAE

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LC50 inhalation 400mg/m3 (400mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: EXCITEMENT
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(12), Pg. 53, 1987.
guinea pig LD50 oral 520mg/kg (520mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(12), Pg. 53, 1987.
mouse LC50 inhalation 630mg/m3 (630mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(12), Pg. 53, 1987.
mouse LD50 oral 700mg/kg (700mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(12), Pg. 53, 1987.
rat LC50 inhalation 20ppm/4H (20ppm)   "Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku," Marhold, J.V., Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha, Czechoslovakia, 1972Vol. -, Pg. 17, 1972.
rat LD50 oral 660mg/kg (660mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(12), Pg. 53, 1987.

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