Benzyl Thiocyanate

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  • Identifiers

    CAS number
    3012-37-1

    Molecular formula
    C8H7NS

    SMILES
    C1=CC=C(C=C1)CSC#N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 69.41%
    Onion 44.78%
    Garlic 43.74%
    Meaty 41.21%
    Burnt 38.04%
    Roasted 37.35%
    Alliaceous 34.38%
    Pungent 34.09%
    Savory 32.26%
    Coffee 30.49%

     

    Flavor
    Sulfurous 29.77%
    Roasted 28.93%
    Meaty 27.7%
    Horseradish 27.3%
    Metallic 23.59%
    Onion 22.83%
    Sulfury 22.64%
    Mild 22.38%
    Nitrile 22.11%
    Turnup 21.9%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.55 (weak acid)

    Molecular weight
    149.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    285°C

    Melting point expt.

    • 41 - 42 °C

    Flash point

    • 107.37 ˚C est.

  • Synonyms

    • Benzyl thiocyanate
    • 3012-37-1
    • Tropeolin
    • Thiocyanic acid, phenylmethyl ester
    • Solvat 14
    • BENZYLTHIOCYANATE
    • (benzylsulfanyl)carbonitrile
    • alpha-Thiocyanatotoluene
    • YX8TAO9O90
    • DTXSID5020156
    • CHEBI:16017
    • NSC-1729
    • NSC-130266
    • DTXCID90156
    • RefChem:118903
    • 221-144-2
    • Benzylrhodonid
    • Thiocyanic acid, benzyl ester
    • Thiocyanic acid benzyl ester
    • Benzyl-thiocyanate
    • phenylmethyl thiocyanate
    • .alpha.-Thiocyanatotoluene
    • Toluene, .alpha.-thiocyanato-
    • benzylthiocarbonitrile
    • MFCD00001832
    • WLN: NCS1R
    • Toluene, alpha-thiocyanato-
    • CCRIS 3085
    • NSC 1729
    • EINECS 221-144-2
    • UNII-YX8TAO9O90
    • NSC 130266
    • BRN 1859726
    • AI3-08887
    • Benzyl rhodanide
    • alpha -thiocyanatotoluene
    • alpha-Thiocyanato-Toluene
    • thiocyanato-methyl-benzene
    • (phenylmethyl) thiocyanate
    • Toluene, alpha -thiocyanato-
    • 4-06-00-02680 (Beilstein Handbook Reference)
    • orb320259
    • Phenylmethyl thiocyanate, 9CI
    • SCHEMBL129196
    • SCHEMBL4270459
    • SCHEMBL8615581
    • SCHEMBL9751836
    • CHEMBL2251721
    • NSC1729
    • BENZYL THIOCYANATE [WHO-DD]
    • Tox21_200015
    • BDBM50073737
    • NSC130266
    • SBB056767
    • STK331791
    • AKOS005142996
    • Benzyl thiocyanate, >=95.0% (GC)
    • EBC-612922
    • NCGC00248493-01
    • NCGC00257569-01
    • LS-13408
    • CAS-3012-37-1
    • NS00028863
    • ST50981592
    • T0198
    • C02660
    • E78897
    • EN300-127576
    • A820216
    • AJ-087/40225997
    • Q18341008
    • InChI=1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H
    • 3012-37-1

  • Applications

    Benzyl Thiocyanate (CAS 3012-37-1) is primarily used as an organic synthesis intermediate, enabling the preparation of sulfur-containing derivatives such as thioureas and thioamides and serving as a versatile building block for small-molecule chemistry. In perfumery and fragrance chemistry it may be employed as an odorant precursor or fragrance intermediate, contributing distinctive sulfurous or balsamic notes under controlled formulations. It also serves as a pharmaceutical synthesis intermediate, supporting routes to drug-like scaffolds and heterocyclic compounds through subsequent transformations. In coatings, dyes and polymers it can function as a precursor for sulfur-containing monomers or dye intermediates, supporting specialty pigment and polymer applications. Additionally, it is used as an intermediate in agrochemical synthesis, enabling the construction of sulfur-containing agro-relevant intermediates under appropriate process control.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 281.03
    methanol 339.18
    isopropanol 135.13
    water 1.08
    ethyl acetate 1441.47
    n-propanol 206.79
    acetone 3204.97
    n-butanol 120.24
    acetonitrile 1250.08
    DMF 2830.06
    toluene 502.71
    isobutanol 113.66
    1,4-dioxane 1902.96
    methyl acetate 1785.83
    THF 2416.32
    2-butanone 1842.5
    n-pentanol 109.4
    sec-butanol 129.13
    n-hexane 13.3
    ethylene glycol 175.9
    NMP 3695.06
    cyclohexane 42.7
    DMSO 6076.69
    n-butyl acetate 776.67
    n-octanol 87.39
    chloroform 1584.87
    n-propyl acetate 763.44
    acetic acid 950.94
    dichloromethane 2335.75
    cyclohexanone 2133.04
    propylene glycol 138.89
    isopropyl acetate 584.91
    DMAc 1963.66
    2-ethoxyethanol 451.74
    isopentanol 102.04
    n-heptane 21.73
    ethyl formate 778.9
    1,2-dichloroethane 2328.29
    n-hexanol 157.58
    2-methoxyethanol 800.05
    isobutyl acetate 298.58
    tetrachloromethane 206.11
    n-pentyl acetate 350.76
    transcutol 3095.32
    n-heptanol 73.61
    ethylbenzene 189.99
    MIBK 386.1
    2-propoxyethanol 460.63
    tert-butanol 168.83
    MTBE 288.72
    2-butoxyethanol 260.01
    propionic acid 646.54
    o-xylene 242.13
    formic acid 418.02
    diethyl ether 466.62
    m-xylene 228.35
    p-xylene 224.92
    chlorobenzene 1102.56
    dimethyl carbonate 749.6
    n-octane 6.01
    formamide 1385.78
    cyclopentanone 3799.1
    2-pentanone 1024.2
    anisole 735.53
    cyclopentyl methyl ether 826.66
    gamma-butyrolactone 4422.27
    1-methoxy-2-propanol 449.81
    pyridine 2711.91
    3-pentanone 921.93
    furfural 3270.01
    n-dodecane 5.1
    diethylene glycol 424.59
    diisopropyl ether 114.98
    tert-amyl alcohol 149.23
    acetylacetone 2088.33
    n-hexadecane 6.34
    acetophenone 799.86
    methyl propionate 1247.47
    isopentyl acetate 502.82
    trichloroethylene 5033.27
    n-nonanol 74.21
    cyclohexanol 199.22
    benzyl alcohol 377.77
    2-ethylhexanol 115.58
    isooctanol 60.81
    dipropyl ether 270.61
    1,2-dichlorobenzene 919.06
    ethyl lactate 220.89
    propylene carbonate 1605.24
    n-methylformamide 1721.29
    2-pentanol 84.79
    n-pentane 9.93
    1-propoxy-2-propanol 338.82
    1-methoxy-2-propyl acetate 824.83
    2-(2-methoxypropoxy) propanol 333.37
    mesitylene 115.62
    ε-caprolactone 1566.94
    p-cymene 112.48
    epichlorohydrin 3992.96
    1,1,1-trichloroethane 1249.02
    2-aminoethanol 215.65
    morpholine-4-carbaldehyde 2701.96
    sulfolane 4756.69
    2,2,4-trimethylpentane 8.01
    2-methyltetrahydrofuran 1609.63
    n-hexyl acetate 475.22
    isooctane 6.01
    2-(2-butoxyethoxy)ethanol 482.06
    sec-butyl acetate 378.69
    tert-butyl acetate 560.63
    decalin 24.73
    glycerin 256.68
    diglyme 1363.01
    acrylic acid 849.41
    isopropyl myristate 130.09
    n-butyric acid 490.01
    acetyl acetate 1137.18
    di(2-ethylhexyl) phthalate 126.68
    ethyl propionate 619.33
    nitromethane 4935.69
    1,2-diethoxyethane 790.37
    benzonitrile 810.52
    trioctyl phosphate 79.24
    1-bromopropane 377.83
    gamma-valerolactone 3892.9
    n-decanol 54.27
    triethyl phosphate 193.54
    4-methyl-2-pentanol 51.38
    propionitrile 482.8
    vinylene carbonate 1407.58
    1,1,2-trichlorotrifluoroethane 1919.38
    DMS 888.15
    cumene 94.24
    2-octanol 49.38
    2-hexanone 683.04
    octyl acetate 174.57
    limonene 169.28
    1,2-dimethoxyethane 1005.81
    ethyl orthosilicate 167.57
    tributyl phosphate 130.56
    diacetone alcohol 531.18
    N,N-dimethylaniline 314.41
    acrylonitrile 1106.76
    aniline 671.29
    1,3-propanediol 257.15
    bromobenzene 1114.97
    dibromomethane 1018.11
    1,1,2,2-tetrachloroethane 2752.99
    2-methyl-cyclohexyl acetate 304.24
    tetrabutyl urea 189.39
    diisobutyl methanol 69.31
    2-phenylethanol 338.3
    styrene 333.76
    dioctyl adipate 248.36
    dimethyl sulfate 1568.33
    ethyl butyrate 545.28
    methyl lactate 434.34
    butyl lactate 252.7
    diethyl carbonate 345.96
    propanediol butyl ether 297.24
    triethyl orthoformate 285.05
    p-tert-butyltoluene 102.88
    methyl 4-tert-butylbenzoate 342.38
    morpholine 1802.23
    tert-butylamine 85.71
    n-dodecanol 41.19
    dimethoxymethane 1179.83
    ethylene carbonate 1011.14
    cyrene 413.19
    2-ethoxyethyl acetate 887.51
    2-ethylhexyl acetate 425.97
    1,2,4-trichlorobenzene 1165.27
    4-methylpyridine 1846.79
    dibutyl ether 195.32
    2,6-dimethyl-4-heptanol 69.31
    DEF 1148.8
    dimethyl isosorbide 781.29
    tetrachloroethylene 1737.36
    eugenol 328.73
    triacetin 711.92
    span 80 245.25
    1,4-butanediol 107.35
    1,1-dichloroethane 1146.55
    2-methyl-1-pentanol 92.76
    methyl formate 1510.97
    2-methyl-1-butanol 101.05
    n-decane 8.4
    butyronitrile 309.63
    3,7-dimethyl-1-octanol 99.95
    1-chlorooctane 80.02
    1-chlorotetradecane 26.57
    n-nonane 8.0
    undecane 6.45
    tert-butylcyclohexane 17.24
    cyclooctane 13.91
    cyclopentanol 343.11
    tetrahydropyran 1150.69
    tert-amyl methyl ether 213.36
    2,5,8-trioxanonane 738.02
    1-hexene 69.22
    2-isopropoxyethanol 289.26
    2,2,2-trifluoroethanol 454.05
    methyl butyrate 794.42

    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