Benzyl isothiocyanate

  • Identifiers

    CAS number
    622-78-6

    Molecular formula
    C8H7NS

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

    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 Well soluble in DEP, BB, MMB

    Molecular weight
    149.21 g/mol

    Melting points

    • 41 °C

    Boiling points

    • 242.00 to 243.00 °C. @ 760.00 mm Hg

    Solubilities

    • 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
1 4

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%