Benzyl Isothiocyanate

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  • Identifiers

    CAS number
    622-78-6

    Molecular formula
    C8H7NS

    SMILES
    C1=CC=C(C=C1)CN=C=S

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1366.0
    • Carbowax: 1872.0

  • Odor profile

    Pungent 81.95%
    Radish 75.41%
    Vegetable 54.99%
    Sulfurous 52.32%
    Green 50.57%
    Spicy 43.09%
    Oily 38.39%
    Cabbage 37.39%
    Garlic 34.83%
    Alliaceous 31.32%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    149.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 41 °C

    Boiling point

    • 242.00 to 243.00 °C. @ 760.00 mm Hg

    Flash point est.
    106.55 ˚C

    Solubility expt.

    • 0.109 mg/mL at 25 °C
    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • benzyl isothiocyanate
    • 622-78-6
    • Benzylisothiocyanate
    • (Isothiocyanatomethyl)benzene
    • Benzylsenfoel
    • Tromacaps
    • Tromalyt
    • Urogran
    • Isothiocyanic acid, benzyl ester
    • Benzene, (isothiocyanatomethyl)-
    • Benzyl-isothiocyanate
    • isothiocyanatomethylbenzene
    • Isothiocyanic Acid Benzyl Ester
    • alpha-isothiocyanatotoluene
    • phenylmethyl isothiocyanate
    • Isothiocyanotaomethylbenzene
    • PMITC cpd
    • BITC
    • MFCD00004819
    • Toluene, alpha-isothiocyanato-
    • Benzylsenfoel [German]
    • AB 2 (VAN)
    • CCRIS 3145
    • NSC 118976
    • Isothiocyanatomethyl)benzene
    • isothiocyanatomethyl-benzene
    • EINECS 210-753-9
    • UNII-871J6YOR8Q
    • BRN 0386135
    • 1-(isothiocyanatomethyl)benzene
    • 871J6YOR8Q
    • AB 2
    • DTXSID0020155
    • CHEBI:17484
    • AI3-02736
    • NSC118976
    • NSC-118976
    • (isothiocyanatomethyl)-benzene
    • CHEMBL55285
    • DTXCID60155
    • FEMA NO. 4428
    • Toluene, .alpha.-isothiocyanato-
    • 4-12-00-02276 (Beilstein Handbook Reference)
    • Benzylsenfoel (german)
    • BENZYL ISOTHIOCYANATE (MART.)
    • BENZYL ISOTHIOCYANATE [MART.]
    • SR-05000002381
    • Tromocaps
    • benzene isothiocyanate
    • Benzyl isothio cyanate
    • Spectrum_001820
    • SpecPlus_000684
    • Tromalyt active substance
    • Spectrum2_000852
    • Spectrum3_000793
    • Spectrum4_001059
    • Spectrum5_001837
    • WLN: SCN1R
    • NCIMech_000859
    • alpha-Isothiocyanato-Toluene
    • isothiocyanato-methyl-benzene
    • Benzyl isothiocyanate, 98%
    • SCHEMBL44145
    • BSPBio_002526
    • KBioGR_001358
    • KBioSS_002323
    • DivK1c_006780
    • SPECTRUM1503006
    • SPBio_000863
    • (Isothiocyanatomethyl)benzene #
    • BITC, 17
    • Toluene, alpha -isothiocyanato-
    • KBio1_001724
    • KBio2_002321
    • KBio2_004889
    • KBio2_007457
    • KBio3_001746
    • Benzyl isothiocyanate, 98%, FG
    • HMS1921P18
    • Pharmakon1600-01503006
    • (Isothiocyanatomethyl)benzene, 9CI
    • BENZYL ISOTHIOCYANATE [FHFI]
    • Tox21_201191
    • BBL013129
    • BDBM50240520
    • BENZYLISOTHIOCYANATE [WHO-DD]
    • CCG-35868
    • NSC758206
    • s4783
    • STK399787
    • AKOS000212138
    • NSC-758206
    • PB43176
    • SDCCGMLS-0066697.P001
    • QTL1_000013
    • NCGC00094982-01
    • NCGC00094982-02
    • NCGC00094982-03
    • NCGC00094982-04
    • NCGC00258743-01
    • Benzyl isothiocyanate, analytical standard
    • BP-12924
    • CAS-622-78-6
    • HY-77813
    • NCI60_000455
    • PS-10308
    • SY010809
    • SBI-0052749.P002
    • DB-022613
    • CS-0006958
    • I0224
    • NS00011736
    • EN300-17059
    • C03098
    • F16583
    • AB00053249_03
    • SR-05000002381-1
    • SR-05000002381-2
    • BRD-K80253852-001-04-4
    • Q18341725
    • Z56869309
    • F0001-1663
    • 210-753-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.66
    methanol 15.73
    isopropanol 7.83
    water 0.07
    ethyl acetate 52.94
    n-propanol 13.02
    acetone 74.45
    n-butanol 10.31
    acetonitrile 41.8
    DMF 101.76
    toluene 71.97
    isobutanol 7.97
    1,4-dioxane 136.51
    methyl acetate 63.74
    THF 122.53
    2-butanone 62.55
    n-pentanol 10.72
    sec-butanol 9.12
    n-hexane 1.89
    ethylene glycol 7.2
    NMP 71.06
    cyclohexane 6.17
    DMSO 85.86
    n-butyl acetate 39.71
    n-octanol 5.46
    chloroform 232.53
    n-propyl acetate 39.31
    acetic acid 48.36
    dichloromethane 194.85
    cyclohexanone 61.98
    propylene glycol 7.35
    isopropyl acetate 32.02
    DMAc 120.67
    2-ethoxyethanol 37.09
    isopentanol 10.94
    n-heptane 2.84
    ethyl formate 32.65
    1,2-dichloroethane 140.24
    n-hexanol 12.59
    2-methoxyethanol 48.75
    isobutyl acetate 27.92
    tetrachloromethane 20.97
    n-pentyl acetate 18.22
    transcutol 240.69
    n-heptanol 7.42
    ethylbenzene 28.62
    MIBK 24.94
    2-propoxyethanol 36.07
    tert-butanol 13.08
    MTBE 26.05
    2-butoxyethanol 24.68
    propionic acid 22.1
    o-xylene 33.44
    formic acid 17.31
    diethyl ether 37.0
    m-xylene 32.08
    p-xylene 33.87
    chlorobenzene 83.49
    dimethyl carbonate 41.79
    n-octane 0.98
    formamide 39.13
    cyclopentanone 81.31
    2-pentanone 35.26
    anisole 88.55
    cyclopentyl methyl ether 37.09
    gamma-butyrolactone 88.95
    1-methoxy-2-propanol 29.78
    pyridine 190.07
    3-pentanone 42.06
    furfural 159.46
    n-dodecane 0.87
    diethylene glycol 34.32
    diisopropyl ether 10.28
    tert-amyl alcohol 13.94
    acetylacetone 85.91
    n-hexadecane 1.04
    acetophenone 71.63
    methyl propionate 44.49
    isopentyl acetate 37.74
    trichloroethylene 384.49
    n-nonanol 6.18
    cyclohexanol 11.81
    benzyl alcohol 41.55
    2-ethylhexanol 11.9
    isooctanol 7.26
    dipropyl ether 25.86
    1,2-dichlorobenzene 77.13
    ethyl lactate 19.74
    propylene carbonate 56.63
    n-methylformamide 35.53
    2-pentanol 7.2
    n-pentane 1.87
    1-propoxy-2-propanol 27.03
    1-methoxy-2-propyl acetate 59.36
    2-(2-methoxypropoxy) propanol 47.02
    mesitylene 18.6
    ε-caprolactone 52.13
    p-cymene 16.04
    epichlorohydrin 157.85
    1,1,1-trichloroethane 110.1
    2-aminoethanol 11.91
    morpholine-4-carbaldehyde 108.38
    sulfolane 92.84
    2,2,4-trimethylpentane 1.98
    2-methyltetrahydrofuran 59.3
    n-hexyl acetate 20.41
    isooctane 1.52
    2-(2-butoxyethoxy)ethanol 52.76
    sec-butyl acetate 30.11
    tert-butyl acetate 39.32
    decalin 4.23
    glycerin 16.17
    diglyme 155.02
    acrylic acid 33.15
    isopropyl myristate 12.56
    n-butyric acid 26.14
    acetyl acetate 67.68
    di(2-ethylhexyl) phthalate 16.43
    ethyl propionate 35.65
    nitromethane 128.6
    1,2-diethoxyethane 70.74
    benzonitrile 55.7
    trioctyl phosphate 8.02
    1-bromopropane 45.32
    gamma-valerolactone 115.64
    n-decanol 4.9
    triethyl phosphate 24.14
    4-methyl-2-pentanol 7.19
    propionitrile 28.48
    vinylene carbonate 68.24
    1,1,2-trichlorotrifluoroethane 124.7
    DMS 52.14
    cumene 16.79
    2-octanol 4.16
    2-hexanone 36.65
    octyl acetate 13.47
    limonene 19.64
    1,2-dimethoxyethane 103.48
    ethyl orthosilicate 22.87
    tributyl phosphate 12.04
    diacetone alcohol 34.69
    N,N-dimethylaniline 49.55
    acrylonitrile 51.04
    aniline 53.27
    1,3-propanediol 15.08
    bromobenzene 101.54
    dibromomethane 110.74
    1,1,2,2-tetrachloroethane 236.53
    2-methyl-cyclohexyl acetate 34.57
    tetrabutyl urea 16.26
    diisobutyl methanol 9.77
    2-phenylethanol 36.84
    styrene 46.95
    dioctyl adipate 27.07
    dimethyl sulfate 63.05
    ethyl butyrate 39.3
    methyl lactate 23.94
    butyl lactate 16.86
    diethyl carbonate 33.69
    propanediol butyl ether 20.57
    triethyl orthoformate 33.47
    p-tert-butyltoluene 15.55
    methyl 4-tert-butylbenzoate 40.54
    morpholine 99.19
    tert-butylamine 9.07
    n-dodecanol 4.06
    dimethoxymethane 75.19
    ethylene carbonate 44.13
    cyrene 44.89
    2-ethoxyethyl acetate 46.85
    2-ethylhexyl acetate 32.55
    1,2,4-trichlorobenzene 106.55
    4-methylpyridine 111.56
    dibutyl ether 14.52
    2,6-dimethyl-4-heptanol 9.77
    DEF 47.81
    dimethyl isosorbide 90.18
    tetrachloroethylene 141.74
    eugenol 43.94
    triacetin 50.83
    span 80 29.39
    1,4-butanediol 7.22
    1,1-dichloroethane 85.74
    2-methyl-1-pentanol 13.07
    methyl formate 39.33
    2-methyl-1-butanol 9.98
    n-decane 1.24
    butyronitrile 21.18
    3,7-dimethyl-1-octanol 8.99
    1-chlorooctane 6.66
    1-chlorotetradecane 3.39
    n-nonane 1.02
    undecane 1.0
    tert-butylcyclohexane 3.42
    cyclooctane 2.33
    cyclopentanol 12.72
    tetrahydropyran 68.27
    tert-amyl methyl ether 23.98
    2,5,8-trioxanonane 109.09
    1-hexene 9.12
    2-isopropoxyethanol 25.87
    2,2,2-trifluoroethanol 22.0
    methyl butyrate 40.97

    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

Botanical

Name CAS Botanical Proportion
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.01%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.01%
Salvadora persica root Salvadora persica L., fam. Salvadoraceae 70.0%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 2.31%