Methyl isothiocyanate

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  • Identifiers

    CAS number
    556-61-6

    Molecular formula
    C2H3NS

    SMILES
    CN=C=S

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Pungent 84.7%
    Radish 67.0%
    Garlic 47.93%
    Alliaceous 44.04%
    Sulfurous 43.86%
    Onion 35.36%
    Cabbage 29.98%
    Sharp 26.9%
    Vegetable 25.3%
    Odorless 25.2%

     

    Flavor
    Pungent 78.09%
    Mustard 71.69%
    Garlic 49.49%
    Sulfur 47.45%
    Horseradish 45.8%
    Bitter 36.16%
    Strong 25.23%
    Formyl 24.0%
    Sulfurous 22.83%
    Rotten 22.19%

     

    Odor impact est.
    High

    Odor threshold

    • Odor Threshold Low: 1.7 [mmHg]
    • In the olfactory threshold study, 33 individuals (16 males, 17 females) with a mean age of 25 years (range, 18 to 34 years) were tested. They were exposed to three positive control odorants, pyridine, acetic acid, and n-butyl alcohol, as well as to MITC. The technician chose the odorant and concentration level. The odorant was dispensed in double blind fashion from one of three presentation ports. The subject was responsible for identifying from which of the presentation ports the odorant was dispersed. A 30-second rest period between exposures was permitted in order to allow the subject to recover prior to the next exposure. The operator tested each subject over the range of concentrations for each odorant until he was assured that the threshold had been adequately ascertained. A standard procedure was employed in order to make this determination. The observed odor threshold for MITC ranged from 0.2 to 8 ppm with a geometric mean of 1.7 ppm. ...

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.18 (neutral)

    Molecular weight
    73.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • 95 to 97 °F (EPA, 1998)
    • 36 °C

    Boiling point

    • 246 °F at 760 mmHg (EPA, 1998)
    • 119 °C
    • 117.00 to 118.00 °C. @ 760.00 mm Hg

    Flash point

    • 28.44 ˚C est.
    • 20 °F
    • 95 °F (35 °C) (closed cup). /MITC-Fume/

    Solubility expt.

    • Readily soluble in common organic solvents, such as ethanol, methanol, acetone, cyclohexanone, dichloromethane, chloroform, carbon tetrachloride, benzene, xylene, petroleum ether, and mineral oils.
    • Very soluble in ethyl ether
    • In water, 7.6X10+3 mg/L at 25 °C
    • 7.6 mg/mL at 20 °C
    • Very slightly soluble in water; freely soluble in ether
    • Soluble (in ethanol)

  • Synonyms

    • METHYL ISOTHIOCYANATE
    • 556-61-6
    • Isothiocyanatomethane
    • Methane, isothiocyanato-
    • Trapex
    • Mitc
    • methylisothiocyanate
    • Methyl mustard
    • MeNCS
    • Trapexide
    • Vortex
    • Morton EP-161E
    • Methylsenfoel
    • Vorlex (Nor-Am)
    • Trapex-40
    • Isothiocyanic acid, methyl ester
    • (Methylimino)(thioxo)methane
    • Methylisothiokyanat
    • Methylisothiocyanaat
    • Methyl-isothiocyanat
    • Biomet 33
    • methylimino(sulfanylidene)methane
    • Tropex
    • Caswell No. 573
    • Isotiocianato di metile
    • Methylsenfoel [German]
    • Isothiocyanate de methyle
    • Methylisothiocyanat
    • Metile isotiocianato
    • Vorlex 201 (Nor-Am)
    • Methylisothiokyanat [Czech]
    • Methyl thioisocyanate
    • WN 12
    • methane isothiocyanate
    • Methylisothiocyanaat [Dutch]
    • Methylisothiocyanat [Denmark]
    • Methyl-isothiocyanat [German]
    • Isotiocianato de metilo
    • methylimino-sulfanylidenemethane
    • Metile isotiocianato [Italian]
    • CH3NCS
    • HSDB 6396
    • Methyl isothiocyanate [BSI:ISO]
    • Methylisothiocyanaat [Netherlands]
    • UNII-RWE2M5YDW1
    • Isotiocianato de metilo [Spanish]
    • Isotiocianato di metile [Italian]
    • RWE2M5YDW1
    • Isothiocyanate de methyle [French]
    • EINECS 209-132-5
    • Degussa methyl isothiocyanate
    • UN2477
    • EPA Pesticide Chemical Code 068103
    • Isothiocyanate de methyle [ISO-French]
    • isothiocyanato-methane
    • DTXSID2027204
    • CHEBI:78337
    • AI3-28257
    • (methylimino)thioxo-Methane
    • methane, (methylimino)thioxo-
    • DTXCID707204
    • FEMA NO. 4426
    • EP-161E
    • EC 209-132-5
    • METHYL ISOTHIOCYANATE [MI]
    • METHYL ISOTHIOCYANATE [ISO]
    • METHYL ISOTHIOCYANATE [FHFI]
    • METHYL ISOTHIOCYANATE [HSDB]
    • UN 2477
    • Methylsenfoel (German)
    • Methylisothiokyanat (Czech)
    • Methyl isothiocyanate, 97%
    • Methylisothiocyanat (Denmark)
    • Methyl-isothiocyanat (German)
    • Metile isotiocianato (Italian)
    • Isotiocianato de metilo (Spanish)
    • Isotiocianato di metile (Italian)
    • Methylisothiocyanaat (Netherlands)
    • Isothiocyanic Acid Methyl Ester
    • Isothiocyanate de methyle (French)
    • Isothiocyanate de methyle (ISO-French)
    • CAS-556-61-6
    • imazalil TP2
    • methylisothiocynate
    • Trapex40
    • Vorlex (NorAm)
    • Methyl-isothiocyanate
    • Caswell No 573
    • methyl isothio-cyanate
    • Morton EP161E
    • Methane, isothiocyanato
    • MIT (PESTICIDE)
    • Methyl isothiocyanic acid
    • Vorlex 201 (NorAm)
    • Isothiocyanatomethane, 9CI
    • Pesticide Code 068103
    • METHYL ISOTHIOCYANIDE
    • (methylimino)(thioxo)-methane
    • CHEMBL396000
    • (Methylimino)(thioxo)methane #
    • Tox21_201548
    • Tox21_300912
    • BBL011120
    • STK802388
    • AKOS000119315
    • USEPA/OPP Pesticide Code: 068103
    • NCGC00090735-01
    • NCGC00090735-02
    • NCGC00090735-03
    • NCGC00090735-04
    • NCGC00090735-05
    • NCGC00254816-01
    • NCGC00259097-01
    • DB-052769
    • I0189
    • Methyl isothiocyanate [UN2477] [Poison]
    • NS00008024
    • EN300-19011
    • C18587
    • P20003
    • A830741
    • Q908840
    • Methyl isothiocyanate, PESTANAL(R), analytical standard
    • 209-132-5

  • Applications

    Methyl isothiocyanate (CAS 556-61-6) is primarily used as a soil fumigant in agriculture to control soilborne pests, fungi, and related organisms; it also serves as a chemical intermediate in the manufacture of isothiocyanate-based pesticides and biocides; in industrial research and manufacturing, MITC functions as a reactive building block for synthesizing isothiocyanate-containing compounds and thiourea derivatives from amines; due to its high reactivity and toxicity, its use is subject to strict regulation and formulation-specific limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.98
    methanol 44.07
    isopropanol 23.26
    water 3.36
    ethyl acetate 48.34
    n-propanol 22.8
    acetone 133.65
    n-butanol 18.38
    acetonitrile 100.37
    DMF 255.0
    toluene 30.58
    isobutanol 17.59
    1,4-dioxane 131.24
    methyl acetate 81.84
    THF 104.82
    2-butanone 73.67
    n-pentanol 13.94
    sec-butanol 19.02
    n-hexane 2.11
    ethylene glycol 27.58
    NMP 240.19
    cyclohexane 6.96
    DMSO 274.31
    n-butyl acetate 30.68
    n-octanol 11.43
    chloroform 144.96
    n-propyl acetate 26.81
    acetic acid 82.67
    dichloromethane 127.44
    cyclohexanone 86.0
    propylene glycol 18.34
    isopropyl acetate 28.4
    DMAc 221.24
    2-ethoxyethanol 48.36
    isopentanol 16.42
    n-heptane 4.59
    ethyl formate 43.88
    1,2-dichloroethane 79.8
    n-hexanol 16.53
    2-methoxyethanol 87.41
    isobutyl acetate 17.97
    tetrachloromethane 42.17
    n-pentyl acetate 22.26
    transcutol 109.94
    n-heptanol 11.26
    ethylbenzene 13.66
    MIBK 26.47
    2-propoxyethanol 46.13
    tert-butanol 37.44
    MTBE 32.68
    2-butoxyethanol 29.95
    propionic acid 40.52
    o-xylene 27.99
    formic acid 50.88
    diethyl ether 32.37
    m-xylene 21.02
    p-xylene 22.08
    chlorobenzene 59.07
    dimethyl carbonate 39.44
    n-octane 2.02
    formamide 91.68
    cyclopentanone 121.16
    2-pentanone 44.32
    anisole 47.32
    cyclopentyl methyl ether 44.15
    gamma-butyrolactone 123.03
    1-methoxy-2-propanol 59.73
    pyridine 108.43
    3-pentanone 46.38
    furfural 169.6
    n-dodecane 2.06
    diethylene glycol 57.66
    diisopropyl ether 10.67
    tert-amyl alcohol 27.51
    acetylacetone 84.27
    n-hexadecane 2.38
    acetophenone 53.61
    methyl propionate 51.45
    isopentyl acetate 27.23
    trichloroethylene 196.58
    n-nonanol 11.71
    cyclohexanol 24.51
    benzyl alcohol 35.01
    2-ethylhexanol 14.74
    isooctanol 10.28
    dipropyl ether 21.89
    1,2-dichlorobenzene 59.52
    ethyl lactate 20.84
    propylene carbonate 60.34
    n-methylformamide 97.24
    2-pentanol 13.1
    n-pentane 3.32
    1-propoxy-2-propanol 35.99
    1-methoxy-2-propyl acetate 45.3
    2-(2-methoxypropoxy) propanol 43.63
    mesitylene 14.8
    ε-caprolactone 62.15
    p-cymene 15.33
    epichlorohydrin 112.07
    1,1,1-trichloroethane 108.42
    2-aminoethanol 28.97
    morpholine-4-carbaldehyde 193.33
    sulfolane 187.9
    2,2,4-trimethylpentane 2.72
    2-methyltetrahydrofuran 72.32
    n-hexyl acetate 25.64
    isooctane 1.77
    2-(2-butoxyethoxy)ethanol 45.77
    sec-butyl acetate 18.0
    tert-butyl acetate 35.22
    decalin 3.89
    glycerin 41.38
    diglyme 98.69
    acrylic acid 56.36
    isopropyl myristate 15.34
    n-butyric acid 35.7
    acetyl acetate 49.18
    di(2-ethylhexyl) phthalate 18.93
    ethyl propionate 26.53
    nitromethane 247.67
    1,2-diethoxyethane 42.59
    benzonitrile 55.03
    trioctyl phosphate 12.42
    1-bromopropane 31.24
    gamma-valerolactone 158.37
    n-decanol 9.83
    triethyl phosphate 21.66
    4-methyl-2-pentanol 9.25
    propionitrile 43.83
    vinylene carbonate 68.29
    1,1,2-trichlorotrifluoroethane 140.46
    DMS 41.02
    cumene 10.91
    2-octanol 8.53
    2-hexanone 28.38
    octyl acetate 18.82
    limonene 21.95
    1,2-dimethoxyethane 88.22
    ethyl orthosilicate 19.81
    tributyl phosphate 15.43
    diacetone alcohol 47.69
    N,N-dimethylaniline 37.79
    acrylonitrile 78.13
    aniline 46.99
    1,3-propanediol 33.75
    bromobenzene 60.43
    dibromomethane 74.67
    1,1,2,2-tetrachloroethane 131.15
    2-methyl-cyclohexyl acetate 27.69
    tetrabutyl urea 22.7
    diisobutyl methanol 12.2
    2-phenylethanol 33.15
    styrene 21.42
    dioctyl adipate 26.35
    dimethyl sulfate 98.62
    ethyl butyrate 28.86
    methyl lactate 37.83
    butyl lactate 21.18
    diethyl carbonate 23.37
    propanediol butyl ether 26.99
    triethyl orthoformate 23.2
    p-tert-butyltoluene 16.09
    methyl 4-tert-butylbenzoate 42.96
    morpholine 115.68
    tert-butylamine 21.63
    n-dodecanol 8.55
    dimethoxymethane 89.82
    ethylene carbonate 46.0
    cyrene 56.75
    2-ethoxyethyl acetate 39.05
    2-ethylhexyl acetate 22.86
    1,2,4-trichlorobenzene 86.09
    4-methylpyridine 90.75
    dibutyl ether 15.8
    2,6-dimethyl-4-heptanol 12.2
    DEF 72.66
    dimethyl isosorbide 81.7
    tetrachloroethylene 97.82
    eugenol 45.04
    triacetin 43.75
    span 80 34.79
    1,4-butanediol 16.24
    1,1-dichloroethane 78.36
    2-methyl-1-pentanol 13.55
    methyl formate 85.75
    2-methyl-1-butanol 15.78
    n-decane 2.87
    butyronitrile 32.59
    3,7-dimethyl-1-octanol 14.4
    1-chlorooctane 11.03
    1-chlorotetradecane 6.27
    n-nonane 2.57
    undecane 2.38
    tert-butylcyclohexane 3.55
    cyclooctane 2.52
    cyclopentanol 34.15
    tetrahydropyran 62.34
    tert-amyl methyl ether 26.84
    2,5,8-trioxanonane 81.92
    1-hexene 7.08
    2-isopropoxyethanol 32.82
    2,2,2-trifluoroethanol 56.2
    methyl butyrate 33.69

    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