Bitoscanate

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  • Identifiers

    CAS number
    4044-65-9

    Molecular formula
    C8H4N2S2

    SMILES
    C1=CC(=CC=C1N=C=S)N=C=S

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 77.69%
    Radish 61.57%
    Sulfurous 56.13%
    Garlic 44.38%
    Alliaceous 36.27%
    Onion 32.7%
    Burnt 31.53%
    Cabbage 31.0%
    Vegetable 30.87%
    Spicy 26.66%

     

    Flavor
    Bitter 66.6%
    Mustard 33.31%
    Horseradish 31.8%
    Sulfur 29.48%
    Pungent 29.25%
    Nutty 26.57%
    Odorless 23.83%
    Nitrile 22.4%
    Formyl 21.37%
    Bread crust 20.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    9.26 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    350°C

    Melting point expt.

    • 270 °F (EPA, 1998)
    • 132 °C

    Flash point

    • 150.9 ˚C est.

    Solubility expt.

    • Practically insoluble in water. Sol in alcohol, chloroform.
    • Soluble in acetone and acetic acid

  • Synonyms

    • BITOSCANATE
    • 4044-65-9
    • 1,4-Phenylene diisothiocyanate
    • 1,4-Diisothiocyanatobenzene
    • Jonit
    • p-Phenylene diisothiocyanate
    • Benzene, 1,4-diisothiocyanato-
    • p-Phenylene bis(isothiocyanate)
    • Bitoscanate [INN]
    • Bitoscanato
    • 1,4-phenylenediisothiocyanate
    • WM 842
    • Isothiocyanic acid, 1,4-phenylenedi-
    • NSC-758884
    • Benzene 1,4-Diisothiocyanate
    • 6D1R3P86GX
    • DTXSID3046532
    • NCGC00166077-01
    • Bitoscanat
    • Phenylene thiocyanate
    • Bitoscanatum [Latin]
    • Bitoscanato [Spanish]
    • Bitoscanatum
    • Biscomate
    • p-Phenylene diisothiocyanate;1,4-Diisothiocyanatobenzene;PDITC
    • Phenylene-1,4-diisothiocyanate
    • Bitoscanatum [INN-Latin]
    • Bitoscanato [INN-Spanish]
    • 1,4-Phenylen-diisothiocyanat
    • PDITC
    • Hoe 16842
    • HSDB 6435
    • Isothiocyanic acid p-phenylene ester
    • EINECS 223-741-3
    • BRN 2414340
    • UNII-6D1R3P86GX
    • benzene-1,4-diisothiocyanate
    • AI3-28258
    • Isothiocyanic acid, p-phenylene ester
    • MFCD00004811
    • BITOSCANATE [MI]
    • BITOSCANATE [HSDB]
    • 1,4-phenylendiisothiocyanat
    • 4-13-00-00174 (Beilstein Handbook Reference)
    • SCHEMBL157128
    • Phenylene 1,4-diisothiocyanate
    • CHEMBL2104676
    • DTXCID1026532
    • OMWQUXGVXQELIX-UHFFFAOYSA-
    • CHEBI:134845
    • HMS3264M11
    • Pharmakon1600-01504502
    • p-Phenylene diisothiocyanate, 98%
    • HY-B1160
    • Tox21_112306
    • GEO-02685
    • NSC758884
    • AKOS015840452
    • CCG-213933
    • CS-4676
    • FP34758
    • NSC 758884
    • NCGC00166077-02
    • BS-43781
    • CAS-4044-65-9
    • SBI-0207088.P001
    • NS00030790
    • P1279
    • D92097
    • AB01563219_01
    • SR-01000872743
    • Q4918921
    • SR-01000872743-1
    • BRD-K77548206-001-02-9
    • InChI=1/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H

  • Applications

    Bitoscanate (CAS 4044-65-9) is used primarily as an organic synthetic intermediate and may function as a metal chelating agent as well as a processing additive in polymer systems and coatings; typical industrial applications include acting as a chelating agent to control metal ions in manufacturing processes, serving as a stabilizer or processing aid for plastics and paints, forming a component in inks or coatings formulations, acting as a solvent or cleaning assist in industrial formulations, and being evaluated for electronics manufacturing and metal surface treatment applications subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.28
    methanol 1.58
    isopropanol 1.31
    water 0.0
    ethyl acetate 20.26
    n-propanol 2.05
    acetone 34.45
    n-butanol 2.01
    acetonitrile 14.38
    DMF 81.97
    toluene 23.29
    isobutanol 1.58
    1,4-dioxane 36.99
    methyl acetate 26.54
    THF 107.76
    2-butanone 32.29
    n-pentanol 3.16
    sec-butanol 2.23
    n-hexane 1.1
    ethylene glycol 0.56
    NMP 99.05
    cyclohexane 1.12
    DMSO 62.24
    n-butyl acetate 25.73
    n-octanol 3.28
    chloroform 66.39
    n-propyl acetate 20.84
    acetic acid 6.83
    dichloromethane 100.29
    cyclohexanone 43.53
    propylene glycol 0.94
    isopropyl acetate 14.83
    DMAc 109.44
    2-ethoxyethanol 11.2
    isopentanol 2.51
    n-heptane 1.94
    ethyl formate 12.2
    1,2-dichloroethane 55.45
    n-hexanol 3.98
    2-methoxyethanol 12.63
    isobutyl acetate 13.35
    tetrachloromethane 3.48
    n-pentyl acetate 14.11
    transcutol 55.93
    n-heptanol 2.65
    ethylbenzene 15.98
    MIBK 14.26
    2-propoxyethanol 14.04
    tert-butanol 2.28
    MTBE 10.39
    2-butoxyethanol 9.02
    propionic acid 4.21
    o-xylene 13.15
    formic acid 1.71
    diethyl ether 11.31
    m-xylene 12.04
    p-xylene 18.18
    chlorobenzene 33.79
    dimethyl carbonate 15.01
    n-octane 1.0
    formamide 6.9
    cyclopentanone 94.96
    2-pentanone 21.38
    anisole 42.72
    cyclopentyl methyl ether 30.8
    gamma-butyrolactone 82.9
    1-methoxy-2-propanol 9.81
    pyridine 75.61
    3-pentanone 21.57
    furfural 100.57
    n-dodecane 1.03
    diethylene glycol 7.25
    diisopropyl ether 4.72
    tert-amyl alcohol 3.41
    acetylacetone 44.01
    n-hexadecane 1.25
    acetophenone 42.17
    methyl propionate 21.59
    isopentyl acetate 22.38
    trichloroethylene 149.84
    n-nonanol 3.75
    cyclohexanol 3.38
    benzyl alcohol 16.22
    2-ethylhexanol 5.9
    isooctanol 2.86
    dipropyl ether 15.87
    1,2-dichlorobenzene 35.13
    ethyl lactate 8.56
    propylene carbonate 34.21
    n-methylformamide 14.04
    2-pentanol 2.0
    n-pentane 0.56
    1-propoxy-2-propanol 13.05
    1-methoxy-2-propyl acetate 31.42
    2-(2-methoxypropoxy) propanol 21.11
    mesitylene 6.54
    ε-caprolactone 36.65
    p-cymene 11.07
    epichlorohydrin 122.71
    1,1,1-trichloroethane 32.76
    2-aminoethanol 1.28
    morpholine-4-carbaldehyde 77.35
    sulfolane 108.06
    2,2,4-trimethylpentane 0.77
    2-methyltetrahydrofuran 46.8
    n-hexyl acetate 16.69
    isooctane 0.47
    2-(2-butoxyethoxy)ethanol 20.71
    sec-butyl acetate 15.27
    tert-butyl acetate 18.29
    decalin 2.24
    glycerin 1.93
    diglyme 56.5
    acrylic acid 5.9
    isopropyl myristate 10.32
    n-butyric acid 5.87
    acetyl acetate 18.03
    di(2-ethylhexyl) phthalate 10.37
    ethyl propionate 20.14
    nitromethane 38.37
    1,2-diethoxyethane 35.37
    benzonitrile 30.37
    trioctyl phosphate 5.15
    1-bromopropane 21.2
    gamma-valerolactone 95.46
    n-decanol 3.32
    triethyl phosphate 14.0
    4-methyl-2-pentanol 1.95
    propionitrile 8.74
    vinylene carbonate 30.46
    1,1,2-trichlorotrifluoroethane 44.29
    DMS 30.22
    cumene 9.26
    2-octanol 2.39
    2-hexanone 22.2
    octyl acetate 11.22
    limonene 13.5
    1,2-dimethoxyethane 48.44
    ethyl orthosilicate 12.74
    tributyl phosphate 8.01
    diacetone alcohol 14.59
    N,N-dimethylaniline 29.27
    acrylonitrile 16.53
    aniline 15.26
    1,3-propanediol 1.86
    bromobenzene 47.64
    dibromomethane 54.32
    1,1,2,2-tetrachloroethane 80.01
    2-methyl-cyclohexyl acetate 21.55
    tetrabutyl urea 14.33
    diisobutyl methanol 4.61
    2-phenylethanol 16.98
    styrene 22.74
    dioctyl adipate 17.66
    dimethyl sulfate 37.35
    ethyl butyrate 25.1
    methyl lactate 9.17
    butyl lactate 9.6
    diethyl carbonate 17.24
    propanediol butyl ether 6.77
    triethyl orthoformate 18.17
    p-tert-butyltoluene 9.96
    methyl 4-tert-butylbenzoate 23.59
    morpholine 35.8
    tert-butylamine 1.59
    n-dodecanol 3.01
    dimethoxymethane 35.86
    ethylene carbonate 18.63
    cyrene 25.68
    2-ethoxyethyl acetate 28.19
    2-ethylhexyl acetate 21.73
    1,2,4-trichlorobenzene 46.86
    4-methylpyridine 63.9
    dibutyl ether 14.22
    2,6-dimethyl-4-heptanol 4.61
    DEF 34.06
    dimethyl isosorbide 55.84
    tetrachloroethylene 35.75
    eugenol 23.82
    triacetin 25.54
    span 80 13.06
    1,4-butanediol 1.32
    1,1-dichloroethane 29.04
    2-methyl-1-pentanol 4.24
    methyl formate 16.57
    2-methyl-1-butanol 2.51
    n-decane 1.45
    butyronitrile 9.02
    3,7-dimethyl-1-octanol 5.25
    1-chlorooctane 6.49
    1-chlorotetradecane 3.62
    n-nonane 1.26
    undecane 1.19
    tert-butylcyclohexane 1.85
    cyclooctane 0.72
    cyclopentanol 5.19
    tetrahydropyran 24.81
    tert-amyl methyl ether 12.13
    2,5,8-trioxanonane 41.39
    1-hexene 5.68
    2-isopropoxyethanol 9.19
    2,2,2-trifluoroethanol 3.54
    methyl butyrate 25.28

    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