3-Chloro-4-methylphenyl isocyanate

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  • Identifiers

    CAS number
    28479-22-3

    Molecular formula
    C8H6ClNO

    SMILES
    CC1=C(C=C(C=C1)N=C=O)Cl

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Bitter 30.91%
    Floral 30.61%
    Sweet 26.43%
    Fruity 26.03%
    Spicy 25.14%
    Green 24.68%
    Odorless 24.41%
    Almond 23.12%
    Neroli 22.98%
    Pungent 22.88%

     

    Flavor
    Bitter 62.11%
    Odorless 29.31%
    Mild 25.35%
    Nutty 24.18%
    Nitrile 23.13%
    Bread crust 21.56%
    Roasted peanuts 21.1%
    Very strong 20.9%
    Taco 20.86%
    Almond shell 20.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.67 (neutral)

    Molecular weight
    167.59 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    223°C

    Flash point

    • 92.97 ˚C est.

  • Synonyms

    • 3-Chloro-4-methylphenyl isocyanate
    • 28479-22-3
    • 2-chloro-4-isocyanato-1-methylbenzene
    • Benzene, 2-chloro-4-isocyanato-1-methyl-
    • 3-Chloro-p-tolyl isocyanate
    • EINECS 249-050-7
    • DTXSID5067390
    • EC 249-050-7
    • Isocyanic Acid 3-Chloro-4-methylphenyl Ester
    • 3-chloro-4-methyl phenyl isocyanate
    • MFCD00013858
    • UN2236
    • SCHEMBL60373
    • 3-chlor-4-methylphenylisocyanat
    • DTXCID9037826
    • 3-Chloro-4-methylphenyl isocyanate [UN2236] [Poison]
    • CHLOROMETHYLPHENYLISOCYANATE
    • ALBB-007505
    • 3-chloro-4-methyl-phenyl isocyanate
    • 3-CHLORO-4-TOLYL ISOCYANATE
    • GEO-00723
    • STK504575
    • AKOS000121557
    • 2-chloro-4-isocyanato-1-methyl-benzene
    • PS-10289
    • 2-chloranyl-4-isocyanato-1-methyl-benzene
    • 3-Chloro-4-methylphenyl isocyanate, 98%
    • DB-047400
    • I0563
    • NS00001357
    • EN300-21110
    • ISOCYANIC ACID, 3-CHLORO-P-TOLYL ESTER
    • A819470

  • Applications

    3-Chloro-4-methylphenyl isocyanate (CAS 28479-22-3) is primarily used as a reactive intermediate in polyurethane chemistry, serving as a building block for polyurethane prepolymers and enabling formulations for coatings, adhesives, elastomers, and sealants, as well as contributing to the synthesis of specialty polymers in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 38.54
    methanol 35.58
    isopropanol 21.47
    water 0.03
    ethyl acetate 102.45
    n-propanol 28.55
    acetone 156.9
    n-butanol 24.27
    acetonitrile 67.5
    DMF 396.43
    toluene 87.63
    isobutanol 17.19
    1,4-dioxane 155.28
    methyl acetate 142.79
    THF 273.95
    2-butanone 179.55
    n-pentanol 21.02
    sec-butanol 26.58
    n-hexane 2.0
    ethylene glycol 11.98
    NMP 557.85
    cyclohexane 2.39
    DMSO 483.24
    n-butyl acetate 72.75
    n-octanol 9.35
    chloroform 217.83
    n-propyl acetate 60.09
    acetic acid 49.76
    dichloromethane 271.47
    cyclohexanone 157.2
    propylene glycol 17.77
    isopropyl acetate 55.63
    DMAc 424.74
    2-ethoxyethanol 72.61
    isopentanol 22.97
    n-heptane 1.66
    ethyl formate 61.88
    1,2-dichloroethane 194.75
    n-hexanol 23.14
    2-methoxyethanol 125.9
    isobutyl acetate 26.83
    tetrachloromethane 19.58
    n-pentyl acetate 37.21
    transcutol 465.8
    n-heptanol 11.48
    ethylbenzene 43.99
    MIBK 50.74
    2-propoxyethanol 79.75
    tert-butanol 30.75
    MTBE 50.24
    2-butoxyethanol 48.09
    propionic acid 44.45
    o-xylene 52.51
    formic acid 32.35
    diethyl ether 52.95
    m-xylene 43.19
    p-xylene 46.67
    chlorobenzene 117.63
    dimethyl carbonate 75.67
    n-octane 0.47
    formamide 106.63
    cyclopentanone 253.91
    2-pentanone 105.02
    anisole 149.77
    cyclopentyl methyl ether 90.53
    gamma-butyrolactone 276.3
    1-methoxy-2-propanol 88.89
    pyridine 247.6
    3-pentanone 95.59
    furfural 355.09
    n-dodecane 0.37
    diethylene glycol 67.33
    diisopropyl ether 13.75
    tert-amyl alcohol 36.73
    acetylacetone 164.25
    n-hexadecane 0.46
    acetophenone 144.58
    methyl propionate 106.69
    isopentyl acetate 59.43
    trichloroethylene 509.54
    n-nonanol 9.45
    cyclohexanol 23.23
    benzyl alcohol 80.56
    2-ethylhexanol 16.91
    isooctanol 9.63
    dipropyl ether 25.57
    1,2-dichlorobenzene 121.45
    ethyl lactate 35.8
    propylene carbonate 132.95
    n-methylformamide 140.97
    2-pentanol 18.42
    n-pentane 1.68
    1-propoxy-2-propanol 58.08
    1-methoxy-2-propyl acetate 108.88
    2-(2-methoxypropoxy) propanol 92.92
    mesitylene 20.96
    ε-caprolactone 142.65
    p-cymene 18.99
    epichlorohydrin 416.74
    1,1,1-trichloroethane 127.45
    2-aminoethanol 25.64
    morpholine-4-carbaldehyde 349.31
    sulfolane 425.34
    2,2,4-trimethylpentane 1.74
    2-methyltetrahydrofuran 160.32
    n-hexyl acetate 48.45
    isooctane 1.0
    2-(2-butoxyethoxy)ethanol 105.4
    sec-butyl acetate 40.02
    tert-butyl acetate 72.59
    decalin 3.01
    glycerin 34.56
    diglyme 242.34
    acrylic acid 56.52
    isopropyl myristate 17.12
    n-butyric acid 47.2
    acetyl acetate 71.41
    di(2-ethylhexyl) phthalate 27.94
    ethyl propionate 61.9
    nitromethane 253.43
    1,2-diethoxyethane 88.0
    benzonitrile 94.3
    trioctyl phosphate 14.03
    1-bromopropane 62.26
    gamma-valerolactone 325.35
    n-decanol 6.82
    triethyl phosphate 31.95
    4-methyl-2-pentanol 11.55
    propionitrile 47.16
    vinylene carbonate 113.38
    1,1,2-trichlorotrifluoroethane 251.0
    DMS 94.22
    cumene 22.73
    2-octanol 7.38
    2-hexanone 77.07
    octyl acetate 23.83
    limonene 23.72
    1,2-dimethoxyethane 158.47
    ethyl orthosilicate 26.52
    tributyl phosphate 22.4
    diacetone alcohol 94.76
    N,N-dimethylaniline 84.48
    acrylonitrile 89.48
    aniline 99.87
    1,3-propanediol 35.84
    bromobenzene 123.0
    dibromomethane 140.61
    1,1,2,2-tetrachloroethane 322.33
    2-methyl-cyclohexyl acetate 45.02
    tetrabutyl urea 33.57
    diisobutyl methanol 11.19
    2-phenylethanol 65.48
    styrene 64.1
    dioctyl adipate 38.38
    dimethyl sulfate 190.54
    ethyl butyrate 52.56
    methyl lactate 65.79
    butyl lactate 41.81
    diethyl carbonate 40.31
    propanediol butyl ether 56.88
    triethyl orthoformate 36.19
    p-tert-butyltoluene 18.65
    methyl 4-tert-butylbenzoate 71.72
    morpholine 178.4
    tert-butylamine 16.1
    n-dodecanol 4.88
    dimethoxymethane 144.47
    ethylene carbonate 73.03
    cyrene 100.44
    2-ethoxyethyl acetate 88.37
    2-ethylhexyl acetate 47.75
    1,2,4-trichlorobenzene 173.46
    4-methylpyridine 255.2
    dibutyl ether 17.25
    2,6-dimethyl-4-heptanol 11.19
    DEF 154.24
    dimethyl isosorbide 189.88
    tetrachloroethylene 174.41
    eugenol 78.63
    triacetin 75.38
    span 80 57.15
    1,4-butanediol 13.96
    1,1-dichloroethane 122.26
    2-methyl-1-pentanol 24.09
    methyl formate 113.88
    2-methyl-1-butanol 23.31
    n-decane 0.61
    butyronitrile 39.54
    3,7-dimethyl-1-octanol 14.75
    1-chlorooctane 6.69
    1-chlorotetradecane 2.53
    n-nonane 0.54
    undecane 0.46
    tert-butylcyclohexane 2.78
    cyclooctane 1.01
    cyclopentanol 33.82
    tetrahydropyran 86.51
    tert-amyl methyl ether 53.11
    2,5,8-trioxanonane 161.35
    1-hexene 13.15
    2-isopropoxyethanol 47.57
    2,2,2-trifluoroethanol 30.22
    methyl butyrate 79.1

    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