4-Methoxyphenyl isothiocyanate

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  • Identifiers

    CAS number
    2284-20-0

    Molecular formula
    C8H7NOS

    SMILES
    COC1=CC=C(C=C1)N=C=S

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 58.23%
    Spicy 52.17%
    Radish 43.73%
    Sweet 42.89%
    Nutty 35.64%
    Almond 35.52%
    Sulfurous 31.47%
    Green 31.15%
    Vegetable 30.34%
    Bitter 30.12%

     

    Flavor
    Bitter 53.58%
    Nutty 28.89%
    Sweet 26.96%
    Horseradish 25.12%
    Almond 24.82%
    Oily 24.47%
    Cinnamon 23.68%
    Chocolate 23.15%
    Cherry 22.19%
    Gooseberry 21.42%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.5 (weak base)

    Molecular weight
    165.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    287°C

    Flash point

    • 109.57 ˚C est.

  • Synonyms

    • 4-Methoxyphenyl isothiocyanate
    • 2284-20-0
    • 4-Methoxyphenylisothiocyanate
    • Benzene, 1-isothiocyanato-4-methoxy-
    • NSC-77713
    • HJ7V98MU87
    • DTXSID00177387
    • 4-PMPITC
    • RefChem:524817
    • DTXCID9099878
    • 218-921-3
    • 1-Isothiocyanato-4-methoxybenzene
    • 1-isothiocyanato-4-methoxy-benzene
    • p-Methoxyphenyl isothiocyanate
    • MFCD00011676
    • 4-methoxybenzenisothiocyanate
    • EINECS 218-921-3
    • NSC 77713
    • p-methoxyphenylisothiocyanate
    • NCIOpen2_000741
    • SCHEMBL40681
    • 4-methoxylphenyl isothiocyanate
    • 4-methoxy phenyl isothiocyanate
    • orb2814466
    • Phenylisothiocyanate, 4-methoxy
    • CHEMBL4755299
    • 1-isothiocyanato-4-methoxy benzene
    • BB_SC-01850
    • NSC77713
    • 1-Isothiocyanato-4-methoxybenzene #
    • 4-Methoxyphenyl isothiocyanate, 98%
    • BBL012568
    • GEO-02886
    • SBB006547
    • STK397868
    • AKOS000212295
    • FS-3847
    • HY-W540232
    • Isothiocyanic Acid 4-Methoxyphenyl Ester
    • PD168608
    • SY012198
    • I0513
    • NS00027273
    • ST50214553
    • EN300-17328
    • A15390
    • D78362
    • F001278
    • Z56921427
    • F2121-0325
    • 2284-20-0

  • Applications

    4-Methoxyphenyl isothiocyanate (CAS 2284-20-0) is primarily used as an organic-synthesis intermediate and building block. In fragrance and cosmetics, it serves as a fragrance intermediate and an anisyl-containing building block, and can act as a precursor to thiourea/urea derivatives in cosmetic formulations; in pharmaceutical and agrochemical research, it is commonly evaluated as a scaffold for constructing heterocyclic compounds and anisyl-containing derivatives; in industrial synthesis, it can be used to introduce the p-anisyl moiety into target molecules to enable downstream transformations for materials, coatings, or other linked systems. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.67
    methanol 14.07
    isopropanol 11.12
    water 0.05
    ethyl acetate 110.29
    n-propanol 13.49
    acetone 159.3
    n-butanol 13.59
    acetonitrile 117.37
    DMF 137.36
    toluene 59.3
    isobutanol 10.2
    1,4-dioxane 218.34
    methyl acetate 136.07
    THF 283.35
    2-butanone 118.33
    n-pentanol 15.51
    sec-butanol 12.78
    n-hexane 2.1
    ethylene glycol 8.46
    NMP 152.04
    cyclohexane 5.77
    DMSO 306.53
    n-butyl acetate 71.78
    n-octanol 9.1
    chloroform 403.5
    n-propyl acetate 70.87
    acetic acid 62.99
    dichloromethane 514.93
    cyclohexanone 125.12
    propylene glycol 7.86
    isopropyl acetate 58.62
    DMAc 207.34
    2-ethoxyethanol 73.13
    isopentanol 16.62
    n-heptane 4.33
    ethyl formate 56.42
    1,2-dichloroethane 300.68
    n-hexanol 16.27
    2-methoxyethanol 85.06
    isobutyl acetate 44.25
    tetrachloromethane 33.07
    n-pentyl acetate 29.83
    transcutol 395.77
    n-heptanol 9.06
    ethylbenzene 27.96
    MIBK 47.17
    2-propoxyethanol 61.75
    tert-butanol 25.29
    MTBE 51.02
    2-butoxyethanol 34.03
    propionic acid 28.4
    o-xylene 33.42
    formic acid 20.54
    diethyl ether 59.99
    m-xylene 30.2
    p-xylene 39.65
    chlorobenzene 100.83
    dimethyl carbonate 62.56
    n-octane 1.79
    formamide 63.8
    cyclopentanone 202.74
    2-pentanone 71.84
    anisole 108.67
    cyclopentyl methyl ether 84.53
    gamma-butyrolactone 212.67
    1-methoxy-2-propanol 49.19
    pyridine 199.5
    3-pentanone 75.52
    furfural 252.5
    n-dodecane 2.0
    diethylene glycol 60.34
    diisopropyl ether 19.36
    tert-amyl alcohol 22.73
    acetylacetone 165.61
    n-hexadecane 2.42
    acetophenone 101.28
    methyl propionate 82.62
    isopentyl acetate 64.86
    trichloroethylene 646.23
    n-nonanol 10.19
    cyclohexanol 20.2
    benzyl alcohol 51.72
    2-ethylhexanol 18.57
    isooctanol 9.84
    dipropyl ether 41.05
    1,2-dichlorobenzene 104.42
    ethyl lactate 30.15
    propylene carbonate 98.82
    n-methylformamide 49.33
    2-pentanol 10.91
    n-pentane 1.97
    1-propoxy-2-propanol 44.92
    1-methoxy-2-propyl acetate 97.58
    2-(2-methoxypropoxy) propanol 71.3
    mesitylene 19.2
    ε-caprolactone 104.85
    p-cymene 21.84
    epichlorohydrin 376.66
    1,1,1-trichloroethane 206.91
    2-aminoethanol 11.97
    morpholine-4-carbaldehyde 248.15
    sulfolane 256.85
    2,2,4-trimethylpentane 2.62
    2-methyltetrahydrofuran 142.23
    n-hexyl acetate 37.65
    isooctane 1.92
    2-(2-butoxyethoxy)ethanol 81.65
    sec-butyl acetate 50.8
    tert-butyl acetate 76.8
    decalin 5.72
    glycerin 20.64
    diglyme 230.73
    acrylic acid 37.01
    isopropyl myristate 23.8
    n-butyric acid 36.26
    acetyl acetate 117.59
    di(2-ethylhexyl) phthalate 25.31
    ethyl propionate 65.9
    nitromethane 256.51
    1,2-diethoxyethane 127.06
    benzonitrile 81.11
    trioctyl phosphate 13.8
    1-bromopropane 78.5
    gamma-valerolactone 237.4
    n-decanol 8.73
    triethyl phosphate 42.28
    4-methyl-2-pentanol 10.26
    propionitrile 51.09
    vinylene carbonate 98.17
    1,1,2-trichlorotrifluoroethane 186.81
    DMS 90.21
    cumene 19.2
    2-octanol 6.49
    2-hexanone 62.84
    octyl acetate 24.75
    limonene 29.34
    1,2-dimethoxyethane 192.31
    ethyl orthosilicate 38.04
    tributyl phosphate 22.66
    diacetone alcohol 64.41
    N,N-dimethylaniline 62.38
    acrylonitrile 78.36
    aniline 57.72
    1,3-propanediol 19.93
    bromobenzene 123.28
    dibromomethane 246.36
    1,1,2,2-tetrachloroethane 360.0
    2-methyl-cyclohexyl acetate 55.24
    tetrabutyl urea 31.12
    diisobutyl methanol 14.93
    2-phenylethanol 47.73
    styrene 46.18
    dioctyl adipate 46.55
    dimethyl sulfate 129.81
    ethyl butyrate 67.17
    methyl lactate 37.58
    butyl lactate 24.39
    diethyl carbonate 56.54
    propanediol butyl ether 27.33
    triethyl orthoformate 50.15
    p-tert-butyltoluene 20.5
    methyl 4-tert-butylbenzoate 58.53
    morpholine 170.86
    tert-butylamine 14.95
    n-dodecanol 7.93
    dimethoxymethane 124.7
    ethylene carbonate 72.99
    cyrene 77.81
    2-ethoxyethyl acetate 77.8
    2-ethylhexyl acetate 54.91
    1,2,4-trichlorobenzene 137.37
    4-methylpyridine 143.59
    dibutyl ether 32.12
    2,6-dimethyl-4-heptanol 14.93
    DEF 95.62
    dimethyl isosorbide 145.14
    tetrachloroethylene 196.25
    eugenol 57.1
    triacetin 84.63
    span 80 37.81
    1,4-butanediol 10.24
    1,1-dichloroethane 175.12
    2-methyl-1-pentanol 19.37
    methyl formate 57.65
    2-methyl-1-butanol 14.32
    n-decane 2.71
    butyronitrile 39.26
    3,7-dimethyl-1-octanol 15.85
    1-chlorooctane 13.04
    1-chlorotetradecane 7.56
    n-nonane 2.33
    undecane 2.28
    tert-butylcyclohexane 4.84
    cyclooctane 2.43
    cyclopentanol 24.73
    tetrahydropyran 115.43
    tert-amyl methyl ether 43.07
    2,5,8-trioxanonane 160.01
    1-hexene 11.03
    2-isopropoxyethanol 50.17
    2,2,2-trifluoroethanol 38.76
    methyl butyrate 73.8

    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