Benzaldehyde, 4-isothiocyanato-

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  • Identifiers

    CAS number
    16534-85-3

    Molecular formula
    C8H5NOS

    SMILES
    C1=CC(=CC=C1C=O)N=C=S

  • Odor profile

    Fragrance
    Pungent 66.73%
    Radish 46.23%
    Spicy 46.08%
    Sulfurous 38.91%
    Almond 38.61%
    Burnt 36.52%
    Bitter 36.47%
    Nutty 35.71%
    Garlic 28.9%
    Medicinal 28.48%

     

    Flavor
    Bitter 48.71%
    Almond 33.71%
    Cherry 31.81%
    Cinnamon 31.4%
    Sulfur 27.11%
    Horseradish 25.79%
    Nutty 25.33%
    Burnt sugar 24.78%
    Red hots 23.48%
    Sweet 22.71%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.7 (weak base)

    Molecular weight
    163.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    313°C

    Flash point

    • 136.21 ˚C est.

  • Synonyms

    • Benzaldehyde, 4-isothiocyanato-
    • 16534-85-3
    • 4-isothiocyanatobenzaldehyde
    • SCHEMBL6573410
    • DTXSID60275737

  • Applications

    Benzaldehyde, 4-isothiocyanato- (CAS 16534-85-3) is used primarily as a versatile synthetic intermediate that combines an aldehyde and an isothiocyanato group on a single aryl ring. In industrial manufacturing, it serves as a building block for functionalized polymers and coatings, where the isothiocyanato group enables rapid reaction with amines to form thioureas and thus facilitates crosslinking or curing. In surface chemistry and biotechnology, it is employed for bioconjugation and surface functionalization, e.g., attaching probes or immobilizing biomolecules on sensor substrates. It also finds use in dye and pigment precursor synthesis and as a scaffold in medicinal-chemistry research for preparing multifunctional aryl backbones. As with many reactive intermediates, its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.91
    methanol 3.12
    isopropanol 1.68
    water 0.01
    ethyl acetate 16.41
    n-propanol 2.5
    acetone 26.4
    n-butanol 2.27
    acetonitrile 13.76
    DMF 63.49
    toluene 18.62
    isobutanol 1.77
    1,4-dioxane 25.46
    methyl acetate 26.23
    THF 54.56
    2-butanone 27.44
    n-pentanol 3.55
    sec-butanol 2.46
    n-hexane 0.2
    ethylene glycol 2.33
    NMP 59.97
    cyclohexane 0.2
    DMSO 43.78
    n-butyl acetate 20.42
    n-octanol 1.77
    chloroform 34.88
    n-propyl acetate 19.54
    acetic acid 12.3
    dichloromethane 39.93
    cyclohexanone 28.24
    propylene glycol 2.62
    isopropyl acetate 12.96
    DMAc 87.88
    2-ethoxyethanol 18.92
    isopentanol 3.15
    n-heptane 0.37
    ethyl formate 11.68
    1,2-dichloroethane 33.58
    n-hexanol 4.38
    2-methoxyethanol 20.66
    isobutyl acetate 12.83
    tetrachloromethane 1.97
    n-pentyl acetate 9.71
    transcutol 139.75
    n-heptanol 2.81
    ethylbenzene 9.6
    MIBK 13.28
    2-propoxyethanol 20.95
    tert-butanol 3.39
    MTBE 7.58
    2-butoxyethanol 13.15
    propionic acid 7.67
    o-xylene 10.44
    formic acid 7.28
    diethyl ether 6.02
    m-xylene 9.98
    p-xylene 11.63
    chlorobenzene 21.82
    dimethyl carbonate 18.68
    n-octane 0.14
    formamide 18.66
    cyclopentanone 47.97
    2-pentanone 16.23
    anisole 33.01
    cyclopentyl methyl ether 16.45
    gamma-butyrolactone 53.86
    1-methoxy-2-propanol 14.72
    pyridine 53.89
    3-pentanone 16.2
    furfural 82.81
    n-dodecane 0.19
    diethylene glycol 19.17
    diisopropyl ether 2.66
    tert-amyl alcohol 4.53
    acetylacetone 41.37
    n-hexadecane 0.23
    acetophenone 37.94
    methyl propionate 18.77
    isopentyl acetate 18.92
    trichloroethylene 112.9
    n-nonanol 2.14
    cyclohexanol 3.19
    benzyl alcohol 20.55
    2-ethylhexanol 4.72
    isooctanol 2.93
    dipropyl ether 7.72
    1,2-dichlorobenzene 22.88
    ethyl lactate 12.88
    propylene carbonate 27.77
    n-methylformamide 20.22
    2-pentanol 2.06
    n-pentane 0.12
    1-propoxy-2-propanol 16.02
    1-methoxy-2-propyl acetate 31.05
    2-(2-methoxypropoxy) propanol 29.17
    mesitylene 5.2
    ε-caprolactone 27.4
    p-cymene 6.21
    epichlorohydrin 87.36
    1,1,1-trichloroethane 20.0
    2-aminoethanol 3.69
    morpholine-4-carbaldehyde 75.63
    sulfolane 62.35
    2,2,4-trimethylpentane 0.36
    2-methyltetrahydrofuran 22.6
    n-hexyl acetate 10.6
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 31.11
    sec-butyl acetate 14.22
    tert-butyl acetate 18.69
    decalin 0.6
    glycerin 8.08
    diglyme 74.28
    acrylic acid 12.97
    isopropyl myristate 6.07
    n-butyric acid 7.62
    acetyl acetate 17.7
    di(2-ethylhexyl) phthalate 9.2
    ethyl propionate 17.62
    nitromethane 55.66
    1,2-diethoxyethane 28.51
    benzonitrile 27.41
    trioctyl phosphate 4.68
    1-bromopropane 7.96
    gamma-valerolactone 73.0
    n-decanol 1.83
    triethyl phosphate 11.64
    4-methyl-2-pentanol 2.58
    propionitrile 9.97
    vinylene carbonate 30.77
    1,1,2-trichlorotrifluoroethane 58.98
    DMS 28.89
    cumene 6.02
    2-octanol 1.65
    2-hexanone 20.76
    octyl acetate 6.86
    limonene 6.98
    1,2-dimethoxyethane 43.56
    ethyl orthosilicate 9.88
    tributyl phosphate 7.07
    diacetone alcohol 20.96
    N,N-dimethylaniline 22.07
    acrylonitrile 22.74
    aniline 18.54
    1,3-propanediol 4.43
    bromobenzene 23.41
    dibromomethane 18.4
    1,1,2,2-tetrachloroethane 61.35
    2-methyl-cyclohexyl acetate 16.56
    tetrabutyl urea 10.8
    diisobutyl methanol 3.75
    2-phenylethanol 19.24
    styrene 14.7
    dioctyl adipate 13.51
    dimethyl sulfate 38.38
    ethyl butyrate 17.93
    methyl lactate 15.8
    butyl lactate 11.89
    diethyl carbonate 14.24
    propanediol butyl ether 12.9
    triethyl orthoformate 13.54
    p-tert-butyltoluene 5.95
    methyl 4-tert-butylbenzoate 22.04
    morpholine 28.59
    tert-butylamine 2.01
    n-dodecanol 1.58
    dimethoxymethane 30.35
    ethylene carbonate 17.66
    cyrene 30.34
    2-ethoxyethyl acetate 26.58
    2-ethylhexyl acetate 15.33
    1,2,4-trichlorobenzene 34.79
    4-methylpyridine 47.54
    dibutyl ether 5.22
    2,6-dimethyl-4-heptanol 3.75
    DEF 26.1
    dimethyl isosorbide 52.3
    tetrachloroethylene 30.66
    eugenol 26.88
    triacetin 27.73
    span 80 17.03
    1,4-butanediol 2.77
    1,1-dichloroethane 17.46
    2-methyl-1-pentanol 5.04
    methyl formate 20.94
    2-methyl-1-butanol 2.95
    n-decane 0.24
    butyronitrile 7.04
    3,7-dimethyl-1-octanol 3.51
    1-chlorooctane 1.62
    1-chlorotetradecane 0.94
    n-nonane 0.18
    undecane 0.21
    tert-butylcyclohexane 0.62
    cyclooctane 0.13
    cyclopentanol 4.4
    tetrahydropyran 12.24
    tert-amyl methyl ether 8.75
    2,5,8-trioxanonane 54.43
    1-hexene 1.72
    2-isopropoxyethanol 14.48
    2,2,2-trifluoroethanol 8.91
    methyl butyrate 21.44

    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