Benzoyl isothiocyanate

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  • Identifiers

    CAS number
    532-55-8

    Molecular formula
    C8H5NOS

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

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Pungent 57.18%
    Sulfurous 43.27%
    Radish 42.51%
    Burnt 34.45%
    Odorless 33.99%
    Spicy 31.4%
    Garlic 29.53%
    Bitter 28.47%
    Alliaceous 26.64%
    Vegetable 26.51%

     

    Flavor
    Bitter 48.77%
    Odorless 33.3%
    Nutty 30.6%
    Nitrile 23.97%
    Urine 23.44%
    Bread crust 23.01%
    Balsam 22.82%
    Roasted peanuts 21.81%
    Honey 21.78%
    Taco 21.71%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.08 (weak base)

    Molecular weight
    163.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    259°C

    Flash point

    • 110.68 ˚C est.

  • Synonyms

    • Benzoyl isothiocyanate
    • 532-55-8
    • Benzoylthiocarbimide
    • Benzoylisothiocyanate
    • n-benzoyl isothiocyanate
    • Isothiocyanic Acid Benzoyl Ester
    • Benzoic acid, anhydride with HNCS
    • MFCD00004815
    • Benzoic acid, anhydride with isothiocyanic acid
    • UNII-U8J7Q32B86
    • U8J7Q32B86
    • EINECS 208-540-0
    • NSC 29259
    • NSC-29259
    • DTXSID00201257
    • BENZOYL ISOTHIOCYANATE [MI]
    • benzoylisothiocyante
    • ISOTHIOCYANIC ACID, ANHYDRIDE WITH BENZOIC ACID
    • Benzoylthiocarbimide; NSC 29259;
    • benzoyl isothiocyante
    • benzoyl isothiocynate
    • benzoyl-isothiocyanate
    • benzoylisothio-cyanate
    • benzoyl iso thiocyanate
    • SCHEMBL8396
    • Benzoyl isothiocyanate, 98%
    • isothiocyanato-phenyl-methanone
    • 1-benzenecarbonyl isothiocyanate
    • DTXCID00123748
    • NSC29259
    • AKOS000120798
    • BP-10171
    • BP-24277
    • LS-13398
    • DB-022597
    • I0501
    • NS00042969
    • EN300-21084
    • C20170
    • Q27290870
    • 208-540-0

  • Applications

    Benzoyl isothiocyanate (CAS 532-55-8) is primarily used as a versatile building block in organic synthesis to prepare thiourea derivatives and related heterocycles by reaction with amines; it functions as an electrophilic reagent to introduce thiourea/urea functionalities in pharmaceutical and agrochemical intermediate syntheses; it is also used in polymer and coating formulations as a reactive handle to post-functionalize resins or surfaces, enabling crosslinking or grafting with amine-containing components; it may be evaluated for fragrance chemistry as a precursor to aroma compounds and for use in coatings/inks as a functional additive; overall, its applications are mainly in research and process development, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.21
    methanol 12.04
    isopropanol 7.54
    water 0.04
    ethyl acetate 28.07
    n-propanol 11.36
    acetone 46.52
    n-butanol 10.26
    acetonitrile 26.51
    DMF 212.55
    toluene 32.07
    isobutanol 7.2
    1,4-dioxane 50.09
    methyl acetate 48.05
    THF 64.81
    2-butanone 50.87
    n-pentanol 10.49
    sec-butanol 9.8
    n-hexane 1.09
    ethylene glycol 4.41
    NMP 104.12
    cyclohexane 2.0
    DMSO 55.4
    n-butyl acetate 27.5
    n-octanol 7.41
    chloroform 80.27
    n-propyl acetate 26.22
    acetic acid 25.38
    dichloromethane 64.83
    cyclohexanone 59.05
    propylene glycol 4.85
    isopropyl acetate 21.57
    DMAc 177.4
    2-ethoxyethanol 26.81
    isopentanol 11.05
    n-heptane 1.29
    ethyl formate 23.36
    1,2-dichloroethane 55.41
    n-hexanol 12.28
    2-methoxyethanol 44.14
    isobutyl acetate 17.04
    tetrachloromethane 5.54
    n-pentyl acetate 18.73
    transcutol 141.64
    n-heptanol 8.6
    ethylbenzene 18.56
    MIBK 22.89
    2-propoxyethanol 31.83
    tert-butanol 10.57
    MTBE 17.68
    2-butoxyethanol 24.19
    propionic acid 16.15
    o-xylene 18.98
    formic acid 11.58
    diethyl ether 18.37
    m-xylene 17.06
    p-xylene 20.79
    chlorobenzene 38.12
    dimethyl carbonate 28.66
    n-octane 0.67
    formamide 31.66
    cyclopentanone 67.98
    2-pentanone 32.43
    anisole 45.38
    cyclopentyl methyl ether 25.16
    gamma-butyrolactone 64.76
    1-methoxy-2-propanol 31.06
    pyridine 104.63
    3-pentanone 30.18
    furfural 107.57
    n-dodecane 0.72
    diethylene glycol 26.24
    diisopropyl ether 6.18
    tert-amyl alcohol 12.84
    acetylacetone 50.28
    n-hexadecane 0.86
    acetophenone 47.33
    methyl propionate 33.32
    isopentyl acetate 26.85
    trichloroethylene 158.71
    n-nonanol 7.56
    cyclohexanol 10.88
    benzyl alcohol 30.85
    2-ethylhexanol 10.09
    isooctanol 7.71
    dipropyl ether 12.28
    1,2-dichlorobenzene 35.06
    ethyl lactate 16.57
    propylene carbonate 38.91
    n-methylformamide 47.91
    2-pentanol 7.58
    n-pentane 0.98
    1-propoxy-2-propanol 22.85
    1-methoxy-2-propyl acetate 33.42
    2-(2-methoxypropoxy) propanol 32.74
    mesitylene 10.39
    ε-caprolactone 47.75
    p-cymene 9.77
    epichlorohydrin 99.98
    1,1,1-trichloroethane 36.5
    2-aminoethanol 9.54
    morpholine-4-carbaldehyde 99.59
    sulfolane 67.69
    2,2,4-trimethylpentane 1.08
    2-methyltetrahydrofuran 37.6
    n-hexyl acetate 23.58
    isooctane 0.78
    2-(2-butoxyethoxy)ethanol 41.79
    sec-butyl acetate 19.04
    tert-butyl acetate 26.4
    decalin 2.08
    glycerin 10.37
    diglyme 94.38
    acrylic acid 22.97
    isopropyl myristate 10.84
    n-butyric acid 19.22
    acetyl acetate 29.03
    di(2-ethylhexyl) phthalate 13.35
    ethyl propionate 23.73
    nitromethane 81.93
    1,2-diethoxyethane 35.53
    benzonitrile 45.96
    trioctyl phosphate 8.14
    1-bromopropane 21.64
    gamma-valerolactone 98.62
    n-decanol 5.78
    triethyl phosphate 13.56
    4-methyl-2-pentanol 7.29
    propionitrile 24.36
    vinylene carbonate 48.18
    1,1,2-trichlorotrifluoroethane 68.11
    DMS 35.49
    cumene 11.22
    2-octanol 6.08
    2-hexanone 32.58
    octyl acetate 12.33
    limonene 11.34
    1,2-dimethoxyethane 70.96
    ethyl orthosilicate 12.18
    tributyl phosphate 10.55
    diacetone alcohol 33.11
    N,N-dimethylaniline 31.22
    acrylonitrile 48.37
    aniline 31.37
    1,3-propanediol 12.75
    bromobenzene 38.33
    dibromomethane 38.54
    1,1,2,2-tetrachloroethane 99.49
    2-methyl-cyclohexyl acetate 20.71
    tetrabutyl urea 17.08
    diisobutyl methanol 7.21
    2-phenylethanol 28.23
    styrene 25.98
    dioctyl adipate 19.01
    dimethyl sulfate 41.66
    ethyl butyrate 21.54
    methyl lactate 23.36
    butyl lactate 18.58
    diethyl carbonate 17.41
    propanediol butyl ether 24.42
    triethyl orthoformate 16.65
    p-tert-butyltoluene 9.71
    methyl 4-tert-butylbenzoate 29.48
    morpholine 57.84
    tert-butylamine 7.13
    n-dodecanol 4.66
    dimethoxymethane 62.12
    ethylene carbonate 27.95
    cyrene 33.47
    2-ethoxyethyl acetate 32.58
    2-ethylhexyl acetate 21.92
    1,2,4-trichlorobenzene 47.7
    4-methylpyridine 85.86
    dibutyl ether 12.34
    2,6-dimethyl-4-heptanol 7.21
    DEF 57.64
    dimethyl isosorbide 52.22
    tetrachloroethylene 58.41
    eugenol 36.63
    triacetin 31.25
    span 80 24.14
    1,4-butanediol 5.46
    1,1-dichloroethane 35.18
    2-methyl-1-pentanol 13.11
    methyl formate 40.18
    2-methyl-1-butanol 10.24
    n-decane 1.02
    butyronitrile 20.83
    3,7-dimethyl-1-octanol 9.34
    1-chlorooctane 5.62
    1-chlorotetradecane 2.76
    n-nonane 0.83
    undecane 0.84
    tert-butylcyclohexane 1.81
    cyclooctane 0.88
    cyclopentanol 12.14
    tetrahydropyran 35.48
    tert-amyl methyl ether 18.61
    2,5,8-trioxanonane 65.22
    1-hexene 6.77
    2-isopropoxyethanol 19.33
    2,2,2-trifluoroethanol 12.56
    methyl butyrate 32.62

    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