2-Methoxyphenyl Isothiocyanate

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  • Identifiers

    CAS number
    3288-04-8

    Molecular formula
    C8H7NOS

    SMILES
    COC1=CC=CC=C1N=C=S

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Pungent 62.47%
    Spicy 50.05%
    Radish 48.13%
    Sweet 34.25%
    Vegetable 33.49%
    Sulfurous 32.91%
    Green 32.2%
    Nutty 32.04%
    Almond 28.7%
    Burnt 28.06%

     

    Flavor
    Bitter 46.4%
    Nutty 35.3%
    Oily 29.53%
    Almond 26.12%
    Chocolate 25.87%
    Woody 25.87%
    Horseradish 25.33%
    Sweet 24.97%
    Green 23.15%
    Cinnamon 22.12%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.56 (neutral)

    Molecular weight
    165.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    270°C

    Flash point

    • 109.42 ˚C est.

  • Synonyms

    • 2-Methoxyphenyl isothiocyanate
    • 3288-04-8
    • Benzene, 1-isothiocyanato-2-methoxy-
    • o-Methoxyphenyl isothiocyanate
    • DTXSID10334404
    • RefChem:87939
    • DTXCID80285494
    • 628-241-2
    • QKAOOWJWWKWWOZ-UHFFFAOYSA-N
    • 1-Isothiocyanato-2-methoxybenzene
    • 2-METHOXYPHENylisoTHIOCYANATE
    • MFCD00011675
    • 1-isothiocyanato-2-methoxy-benzene
    • 2-methoxybenzenisothiocyanate
    • o-Methoxyphenylisothiocyanat
    • SCHEMBL331765
    • orthomethoxyphenyl isothiocyanate
    • SCHEMBL7848863
    • SCHEMBL29399361
    • HMS1785K11
    • 2-isothiocyanato-1-methoxy-benzene
    • BB_SC-01848
    • 1-Isothiocyanato-2-methoxybenzene #
    • 2-Methoxyphenyl isothiocyanate, 98%
    • BBL027787
    • SBB002730
    • STL358505
    • AKOS000212243
    • Isothiocyanic Acid 2-Methoxyphenyl Ester
    • BP-10889
    • DB-021305
    • I0512
    • ST50824880
    • EN300-17323
    • Z56921378
    • F1915-0002
    • 3288-04-8

  • Applications

    2-Methoxyphenyl isothiocyanate is primarily used as a reactive building block in organic synthesis. In industrial settings, it is commonly employed as an intermediate for the preparation of thiourea and thioamide derivatives, enabling access to pharmaceutical scaffolds and candidate agrochemicals. It also functions as a versatile aryl isothiocyanate reagent for constructing heterocycles and for functionalizing amines in research and process development. In materials chemistry, it may be used to introduce thiourea linkages in coatings, adhesives, and specialty polymers. Additionally, it may be used in laboratory-scale synthesis and SAR-focused screening campaigns to explore structure-activity relationships.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 109.19
    methanol 102.27
    isopropanol 69.84
    water 0.33
    ethyl acetate 458.52
    n-propanol 80.79
    acetone 846.7
    n-butanol 78.6
    acetonitrile 584.94
    DMF 535.21
    toluene 211.99
    isobutanol 57.45
    1,4-dioxane 672.47
    methyl acetate 516.71
    THF 721.86
    2-butanone 412.14
    n-pentanol 92.59
    sec-butanol 70.19
    n-hexane 20.34
    ethylene glycol 43.43
    NMP 340.99
    cyclohexane 83.69
    DMSO 1051.4
    n-butyl acetate 270.92
    n-octanol 53.03
    chloroform 1606.16
    n-propyl acetate 302.68
    acetic acid 409.91
    dichloromethane 1921.32
    cyclohexanone 498.9
    propylene glycol 31.95
    isopropyl acetate 190.38
    DMAc 364.33
    2-ethoxyethanol 252.91
    isopentanol 76.19
    n-heptane 30.02
    ethyl formate 336.83
    1,2-dichloroethane 1056.8
    n-hexanol 83.66
    2-methoxyethanol 315.94
    isobutyl acetate 148.41
    tetrachloromethane 249.88
    n-pentyl acetate 147.45
    transcutol 815.48
    n-heptanol 48.33
    ethylbenzene 103.61
    MIBK 146.43
    2-propoxyethanol 182.09
    tert-butanol 125.36
    MTBE 166.9
    2-butoxyethanol 121.36
    propionic acid 155.54
    o-xylene 107.2
    formic acid 124.41
    diethyl ether 254.55
    m-xylene 105.3
    p-xylene 141.17
    chlorobenzene 375.77
    dimethyl carbonate 195.05
    n-octane 13.31
    formamide 308.93
    cyclopentanone 607.71
    2-pentanone 291.85
    anisole 270.65
    cyclopentyl methyl ether 233.32
    gamma-butyrolactone 674.37
    1-methoxy-2-propanol 168.53
    pyridine 726.5
    3-pentanone 249.07
    furfural 789.68
    n-dodecane 10.94
    diethylene glycol 173.88
    diisopropyl ether 70.49
    tert-amyl alcohol 96.67
    acetylacetone 512.55
    n-hexadecane 12.96
    acetophenone 253.09
    methyl propionate 280.72
    isopentyl acetate 180.4
    trichloroethylene 2307.09
    n-nonanol 50.51
    cyclohexanol 119.55
    benzyl alcohol 172.73
    2-ethylhexanol 70.98
    isooctanol 43.21
    dipropyl ether 136.65
    1,2-dichlorobenzene 316.53
    ethyl lactate 98.75
    propylene carbonate 355.35
    n-methylformamide 296.1
    2-pentanol 61.44
    n-pentane 21.88
    1-propoxy-2-propanol 125.69
    1-methoxy-2-propyl acetate 203.99
    2-(2-methoxypropoxy) propanol 129.21
    mesitylene 69.26
    ε-caprolactone 370.48
    p-cymene 64.46
    epichlorohydrin 944.02
    1,1,1-trichloroethane 900.39
    2-aminoethanol 60.21
    morpholine-4-carbaldehyde 484.88
    sulfolane 660.85
    2,2,4-trimethylpentane 12.18
    2-methyltetrahydrofuran 387.6
    n-hexyl acetate 157.04
    isooctane 9.34
    2-(2-butoxyethoxy)ethanol 191.38
    sec-butyl acetate 151.85
    tert-butyl acetate 187.58
    decalin 27.39
    glycerin 67.05
    diglyme 548.15
    acrylic acid 193.26
    isopropyl myristate 71.08
    n-butyric acid 197.94
    acetyl acetate 389.53
    di(2-ethylhexyl) phthalate 62.73
    ethyl propionate 223.62
    nitromethane 1185.81
    1,2-diethoxyethane 306.58
    benzonitrile 330.86
    trioctyl phosphate 46.05
    1-bromopropane 343.02
    gamma-valerolactone 636.94
    n-decanol 40.66
    triethyl phosphate 98.92
    4-methyl-2-pentanol 43.33
    propionitrile 244.07
    vinylene carbonate 402.69
    1,1,2-trichlorotrifluoroethane 581.78
    DMS 208.09
    cumene 61.55
    2-octanol 37.78
    2-hexanone 238.9
    octyl acetate 85.02
    limonene 86.35
    1,2-dimethoxyethane 579.5
    ethyl orthosilicate 89.98
    tributyl phosphate 64.4
    diacetone alcohol 170.49
    N,N-dimethylaniline 143.95
    acrylonitrile 380.68
    aniline 203.53
    1,3-propanediol 104.27
    bromobenzene 456.71
    dibromomethane 1069.03
    1,1,2,2-tetrachloroethane 1233.57
    2-methyl-cyclohexyl acetate 127.96
    tetrabutyl urea 84.35
    diisobutyl methanol 50.45
    2-phenylethanol 137.07
    styrene 168.33
    dioctyl adipate 109.9
    dimethyl sulfate 285.21
    ethyl butyrate 209.26
    methyl lactate 103.32
    butyl lactate 93.94
    diethyl carbonate 166.06
    propanediol butyl ether 100.64
    triethyl orthoformate 131.41
    p-tert-butyltoluene 59.6
    methyl 4-tert-butylbenzoate 136.11
    morpholine 536.7
    tert-butylamine 74.61
    n-dodecanol 34.06
    dimethoxymethane 372.58
    ethylene carbonate 313.51
    cyrene 152.71
    2-ethoxyethyl acetate 233.65
    2-ethylhexyl acetate 154.39
    1,2,4-trichlorobenzene 363.05
    4-methylpyridine 484.9
    dibutyl ether 115.31
    2,6-dimethyl-4-heptanol 50.45
    DEF 274.22
    dimethyl isosorbide 235.08
    tetrachloroethylene 835.98
    eugenol 144.86
    triacetin 205.56
    span 80 101.71
    1,4-butanediol 56.47
    1,1-dichloroethane 797.55
    2-methyl-1-pentanol 85.34
    methyl formate 378.51
    2-methyl-1-butanol 66.65
    n-decane 17.05
    butyronitrile 240.92
    3,7-dimethyl-1-octanol 57.65
    1-chlorooctane 67.82
    1-chlorotetradecane 30.36
    n-nonane 16.86
    undecane 13.21
    tert-butylcyclohexane 19.26
    cyclooctane 26.06
    cyclopentanol 118.02
    tetrahydropyran 468.18
    tert-amyl methyl ether 116.47
    2,5,8-trioxanonane 317.23
    1-hexene 71.35
    2-isopropoxyethanol 158.83
    2,2,2-trifluoroethanol 186.38
    methyl butyrate 309.27

    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