Thiophosphoryl chloride

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  • Identifiers

    CAS number
    3982-91-0

    Molecular formula
    Cl3PS

    SMILES
    P(=S)(Cl)(Cl)Cl

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 64.16%
    Sulfurous 28.27%
    Savory 25.26%
    Meaty 24.22%
    Cooked 20.01%
    Roasted 17.37%
    Pungent 16.96%
    Onion 16.84%
    Fishy 15.67%
    Fresh 15.57%

     

    Flavor
    Odorless 38.57%
    Sulfurous 20.55%
    Mousy 19.37%
    Bland 19.27%
    Rotten 18.68%
    Formyl 18.27%
    Bouillon 17.58%
    Soy 17.58%
    Nitrile 17.54%
    Bloody 17.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    -14.0 (strong acid)

    Molecular weight
    169.4 g/mol

    Melting point expt.

    • -35 °C

    Boiling point

    • 125 °C @ 760 MM HG
    • 125 °C

    Flash point

    • 75.05 ˚C est.

    Solubility expt.

    • SOL IN BENZENE, CARBON TETRACHLORIDE, CARBON DISULFIDE, CHLOROFORM
    • Solubility in water: reaction

  • Synonyms

    • THIOPHOSPHORYL CHLORIDE
    • 3982-91-0
    • Phosphorus thiochloride
    • Phosphorus sulfochloride
    • Phosphorothioic trichloride
    • Thiophosphoryl trichloride
    • Phosphorothionic trichloride
    • Phosphorous thiochloride
    • Phosphorous sulfochloride
    • Thiophosphoric trichloride
    • Trichlorophosphine sulfide
    • thiophosphorylchloride
    • Fosforthiochlorid
    • Phosphorus trichloride sulfide
    • Phosphine sulfide, trichloro-
    • Fosforthiochlorid [Czech]
    • Thiophosphoryl chloride (PSCl3)
    • Phosphorus chloride sulfide
    • Thiochlorid fosforecny
    • TL 262
    • UN1837
    • Phosphorous trichloride sulfide
    • Thiochlorid fosforecny [Czech]
    • HSDB 862
    • Phosphorothioyl trichloride
    • Sulfidotrichlorid fosforecny
    • Sulfidotrichlorid fosforecny [Czech]
    • EINECS 223-622-6
    • NSC 158334
    • UNII-II99F8594N
    • AI3-15419
    • II99F8594N
    • NSC-158334
    • trichloro(sulfanylidene)-lambda5-phosphane
    • DTXSID3063253
    • EC 223-622-6
    • TRICHLOROPHOSPHORUS THIOXIDE
    • PHOSPHORUS SULFIDE TRICHLORIDE
    • PHOSPHORUS SULFOCHLORIDE [MI]
    • UN-1837
    • phosphorus thiotrichloride
    • phosphoryl thiotrichloride
    • NSC 158334;Phosphorothionic Trichloride;Phosphorus Sulfide Trichloride;
    • MFCD00011504
    • PSCl3
    • WLN: SPGGG
    • Phosphine sulfide, trichloro
    • Thiophosphoryl chloride, 98%
    • DTXCID6039681
    • NSC158334
    • Phosphorus chloride sulfide (PSCl3)
    • THIOPHOSPHORIC ACID TRICHLORIDE
    • NS00049451
    • T1895
    • D92542
    • Thiophosphoryl chloride [UN1837] [Corrosive]
    • Q419792

  • Applications

    Thiophosphoryl chloride (CAS 3982-91-0) is primarily used as a chlorinating and thiophosphorylating reagent in organic synthesis, enabling the formation of thiophosphate esters and access to P=S-containing intermediates; it also serves as a precursor for thiophosphoryl chloride derivatives and related organophosphorus compounds. In industrial practice, it is employed to introduce phosphorus–sulfur functionalities into polymers and coatings, supporting flame retardant and high-temperature performance in specialized materials. The reagent is also used to prepare phosphorus-containing ligands and catalysts for niche chemical syntheses and to route pharmaceutical and agrochemical intermediates through thiophosphorylation chemistry. Applications are typically pursued under controlled conditions and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 202.17
    methanol 257.88
    isopropanol 171.66
    water 15.11
    ethyl acetate 138.16
    n-propanol 159.74
    acetone 266.44
    n-butanol 160.94
    acetonitrile 96.61
    DMF 675.94
    toluene 120.38
    isobutanol 118.16
    1,4-dioxane 308.66
    methyl acetate 132.66
    THF 562.65
    2-butanone 179.6
    n-pentanol 111.49
    sec-butanol 150.76
    n-hexane 58.02
    ethylene glycol 102.81
    NMP 466.79
    cyclohexane 94.54
    DMSO 616.18
    n-butyl acetate 110.62
    n-octanol 104.36
    chloroform 321.63
    n-propyl acetate 99.56
    acetic acid 146.68
    dichloromethane 296.1
    cyclohexanone 238.35
    propylene glycol 100.0
    isopropyl acetate 118.28
    DMAc 472.6
    2-ethoxyethanol 199.02
    isopentanol 126.11
    n-heptane 72.71
    ethyl formate 117.0
    1,2-dichloroethane 222.42
    n-hexanol 129.1
    2-methoxyethanol 380.2
    isobutyl acetate 71.89
    tetrachloromethane 109.58
    n-pentyl acetate 108.18
    transcutol 279.48
    n-heptanol 105.21
    ethylbenzene 68.69
    MIBK 130.96
    2-propoxyethanol 230.41
    tert-butanol 202.57
    MTBE 178.46
    2-butoxyethanol 158.29
    propionic acid 95.62
    o-xylene 101.81
    formic acid 98.21
    diethyl ether 242.52
    m-xylene 102.5
    p-xylene 79.06
    chlorobenzene 116.42
    dimethyl carbonate 131.32
    n-octane 38.75
    formamide 158.73
    cyclopentanone 307.74
    2-pentanone 186.91
    anisole 137.16
    cyclopentyl methyl ether 281.76
    gamma-butyrolactone 266.17
    1-methoxy-2-propanol 292.73
    pyridine 207.88
    3-pentanone 159.25
    furfural 280.18
    n-dodecane 26.72
    diethylene glycol 211.24
    diisopropyl ether 103.63
    tert-amyl alcohol 160.84
    acetylacetone 201.16
    n-hexadecane 29.09
    acetophenone 128.65
    methyl propionate 151.81
    isopentyl acetate 94.46
    trichloroethylene 286.0
    n-nonanol 97.44
    cyclohexanol 177.37
    benzyl alcohol 115.54
    2-ethylhexanol 94.63
    isooctanol 85.55
    dipropyl ether 161.41
    1,2-dichlorobenzene 115.16
    ethyl lactate 76.0
    propylene carbonate 148.96
    n-methylformamide 216.53
    2-pentanol 140.84
    n-pentane 87.55
    1-propoxy-2-propanol 180.14
    1-methoxy-2-propyl acetate 142.93
    2-(2-methoxypropoxy) propanol 129.29
    mesitylene 82.98
    ε-caprolactone 181.16
    p-cymene 69.19
    epichlorohydrin 281.82
    1,1,1-trichloroethane 180.52
    2-aminoethanol 130.46
    morpholine-4-carbaldehyde 403.41
    sulfolane 387.45
    2,2,4-trimethylpentane 37.81
    2-methyltetrahydrofuran 282.23
    n-hexyl acetate 118.46
    isooctane 34.19
    2-(2-butoxyethoxy)ethanol 164.29
    sec-butyl acetate 80.68
    tert-butyl acetate 140.76
    decalin 37.03
    glycerin 151.33
    diglyme 284.74
    acrylic acid 96.7
    isopropyl myristate 75.01
    n-butyric acid 127.91
    acetyl acetate 94.41
    di(2-ethylhexyl) phthalate 67.65
    ethyl propionate 100.32
    nitromethane 204.52
    1,2-diethoxyethane 149.11
    benzonitrile 101.81
    trioctyl phosphate 60.72
    1-bromopropane 161.38
    gamma-valerolactone 329.79
    n-decanol 79.93
    triethyl phosphate 72.68
    4-methyl-2-pentanol 90.44
    propionitrile 95.12
    vinylene carbonate 132.13
    1,1,2-trichlorotrifluoroethane 223.05
    DMS 95.14
    cumene 56.42
    2-octanol 91.07
    2-hexanone 121.0
    octyl acetate 87.04
    limonene 98.55
    1,2-dimethoxyethane 328.78
    ethyl orthosilicate 75.02
    tributyl phosphate 60.47
    diacetone alcohol 165.59
    N,N-dimethylaniline 144.94
    acrylonitrile 110.55
    aniline 138.14
    1,3-propanediol 167.75
    bromobenzene 115.02
    dibromomethane 230.92
    1,1,2,2-tetrachloroethane 279.96
    2-methyl-cyclohexyl acetate 93.13
    tetrabutyl urea 98.47
    diisobutyl methanol 80.06
    2-phenylethanol 114.65
    styrene 84.11
    dioctyl adipate 92.96
    dimethyl sulfate 210.88
    ethyl butyrate 104.7
    methyl lactate 126.06
    butyl lactate 93.19
    diethyl carbonate 73.75
    propanediol butyl ether 135.5
    triethyl orthoformate 96.51
    p-tert-butyltoluene 77.37
    methyl 4-tert-butylbenzoate 145.21
    morpholine 333.25
    tert-butylamine 158.84
    n-dodecanol 68.72
    dimethoxymethane 482.24
    ethylene carbonate 113.46
    cyrene 149.21
    2-ethoxyethyl acetate 121.56
    2-ethylhexyl acetate 87.47
    1,2,4-trichlorobenzene 138.15
    4-methylpyridine 195.91
    dibutyl ether 106.02
    2,6-dimethyl-4-heptanol 80.06
    DEF 257.69
    dimethyl isosorbide 214.17
    tetrachloroethylene 217.42
    eugenol 137.5
    triacetin 117.63
    span 80 128.93
    1,4-butanediol 84.33
    1,1-dichloroethane 183.1
    2-methyl-1-pentanol 90.88
    methyl formate 180.39
    2-methyl-1-butanol 120.21
    n-decane 40.48
    butyronitrile 107.67
    3,7-dimethyl-1-octanol 87.79
    1-chlorooctane 84.89
    1-chlorotetradecane 45.53
    n-nonane 42.01
    undecane 31.8
    tert-butylcyclohexane 36.31
    cyclooctane 51.08
    cyclopentanol 208.81
    tetrahydropyran 275.03
    tert-amyl methyl ether 170.35
    2,5,8-trioxanonane 219.43
    1-hexene 93.36
    2-isopropoxyethanol 140.75
    2,2,2-trifluoroethanol 87.83
    methyl butyrate 119.47

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction