1,4-Diisocyanatobenzene

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  • Identifiers

    CAS number
    104-49-4

    Molecular formula
    C8H4N2O2

    SMILES
    C1=CC(=CC=C1N=C=O)N=C=O

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Pungent 46.83%
    Burnt 35.72%
    Nutty 35.42%
    Odorless 30.81%
    Bitter 30.77%
    Radish 29.91%
    Spicy 29.86%
    Almond 26.93%
    Roasted 23.77%
    Sharp 22.25%

     

    Flavor
    Bitter 66.74%
    Odorless 33.62%
    Sulfur 24.97%
    Horseradish 24.1%
    Nitrile 22.89%
    Nutty 22.88%
    Mustard 22.85%
    Formyl 21.62%
    Bread crust 20.89%
    Roasted peanuts 20.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.4 (neutral)

    Molecular weight
    160.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 201 °F (NTP, 1992)

    Boiling point

    • 500 °F at 760 mmHg (NTP, 1992)

    Flash point

    • 105.38 ˚C est.
    • greater than 210 °F (NTP, 1992)

    Solubility expt.

    • less than 1 mg/mL at 68 °F (NTP, 1992)

  • Synonyms

    • 1,4-Phenylene diisocyanate
    • 104-49-4
    • 1,4-Diisocyanatobenzene
    • p-Phenylene diisocyanate
    • BENZENE, 1,4-DIISOCYANATO-
    • p-Phenylene isocyanate
    • Isocyanic acid, p-phenylene ester
    • 1,4-Phenylenediisocyanate
    • 1,4-Benzenediisocyanate
    • UNII-OKE64XZR2L
    • OKE64XZR2L
    • EINECS 203-207-6
    • NSC 94776
    • NSC-94776
    • Phenylene-1,4-diisocyanate
    • DTXSID3025883
    • HYDROQUINONE, DIISOCYANATE
    • PPDI
    • 1,4-diisocyanato-benzene
    • Benzene 1,4-Diisocyanate
    • MFCD00002025
    • p-phenylenediisocyanate
    • Benzene,4-diisocyanato-
    • paraphenylene diisocyanate
    • 1,4-Phenylene diisocyanate [Diisocyanates]
    • NCIOpen2_001342
    • SCHEMBL15430
    • Isocyanic acid, p-phenylene ester (6CI,7CI,8CI)
    • DTXCID705883
    • NSC94776
    • 1,4-PHENYLENEBIS(ISOCYANATE)
    • AKOS000120973
    • AS-58750
    • DB-040547
    • NS00020462
    • P1640
    • EN300-20167
    • Q13427524

  • Applications

    1,4-Diisocyanatobenzene is an aromatic diisocyanate used primarily as a monomer in polyurethane chemistry. It is employed to form polyurethanes by reacting with polyols, acting as a crosslinking or chain-extending component in formulations, and serving as an intermediate in the manufacture of polyurethane resins, coatings, elastomers, and adhesives. Typical applications include rigid and flexible polyurethane foams, coatings and varnishes, adhesives and sealants, elastomeric materials, and specialty polymers or high-performance resins, with processing and use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.06
    methanol 1.62
    isopropanol 0.65
    water 0.0
    ethyl acetate 2.66
    n-propanol 0.75
    acetone 6.04
    n-butanol 0.74
    acetonitrile 2.86
    DMF 31.37
    toluene 1.46
    isobutanol 0.53
    1,4-dioxane 4.12
    methyl acetate 4.17
    THF 11.0
    2-butanone 5.36
    n-pentanol 0.82
    sec-butanol 0.82
    n-hexane 0.15
    ethylene glycol 0.45
    NMP 25.64
    cyclohexane 0.06
    DMSO 39.22
    n-butyl acetate 4.76
    n-octanol 0.98
    chloroform 9.23
    n-propyl acetate 2.26
    acetic acid 1.61
    dichloromethane 10.96
    cyclohexanone 5.13
    propylene glycol 0.42
    isopropyl acetate 2.4
    DMAc 34.87
    2-ethoxyethanol 3.91
    isopentanol 1.02
    n-heptane 0.18
    ethyl formate 2.27
    1,2-dichloroethane 8.2
    n-hexanol 1.35
    2-methoxyethanol 7.06
    isobutyl acetate 1.28
    tetrachloromethane 0.7
    n-pentyl acetate 2.56
    transcutol 29.39
    n-heptanol 0.97
    ethylbenzene 1.45
    MIBK 3.11
    2-propoxyethanol 6.52
    tert-butanol 1.32
    MTBE 2.16
    2-butoxyethanol 4.14
    propionic acid 1.14
    o-xylene 1.64
    formic acid 1.34
    diethyl ether 1.63
    m-xylene 1.22
    p-xylene 1.97
    chlorobenzene 3.1
    dimethyl carbonate 3.66
    n-octane 0.1
    formamide 4.44
    cyclopentanone 9.9
    2-pentanone 3.65
    anisole 5.37
    cyclopentyl methyl ether 2.82
    gamma-butyrolactone 10.35
    1-methoxy-2-propanol 4.95
    pyridine 8.13
    3-pentanone 3.18
    furfural 18.39
    n-dodecane 0.12
    diethylene glycol 6.02
    diisopropyl ether 0.67
    tert-amyl alcohol 1.56
    acetylacetone 7.82
    n-hexadecane 0.14
    acetophenone 6.49
    methyl propionate 3.55
    isopentyl acetate 4.98
    trichloroethylene 19.55
    n-nonanol 1.11
    cyclohexanol 0.65
    benzyl alcohol 2.92
    2-ethylhexanol 1.41
    isooctanol 0.97
    dipropyl ether 2.12
    1,2-dichlorobenzene 4.45
    ethyl lactate 2.51
    propylene carbonate 5.32
    n-methylformamide 6.79
    2-pentanol 0.63
    n-pentane 0.07
    1-propoxy-2-propanol 4.99
    1-methoxy-2-propyl acetate 8.39
    2-(2-methoxypropoxy) propanol 11.62
    mesitylene 0.94
    ε-caprolactone 4.62
    p-cymene 1.88
    epichlorohydrin 17.88
    1,1,1-trichloroethane 4.6
    2-aminoethanol 0.83
    morpholine-4-carbaldehyde 20.11
    sulfolane 25.15
    2,2,4-trimethylpentane 0.13
    2-methyltetrahydrofuran 4.36
    n-hexyl acetate 3.7
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 9.95
    sec-butyl acetate 1.9
    tert-butyl acetate 4.06
    decalin 0.22
    glycerin 1.45
    diglyme 23.03
    acrylic acid 1.84
    isopropyl myristate 2.3
    n-butyric acid 1.55
    acetyl acetate 2.47
    di(2-ethylhexyl) phthalate 3.15
    ethyl propionate 2.84
    nitromethane 11.02
    1,2-diethoxyethane 6.73
    benzonitrile 4.36
    trioctyl phosphate 1.81
    1-bromopropane 2.74
    gamma-valerolactone 15.39
    n-decanol 0.93
    triethyl phosphate 4.09
    4-methyl-2-pentanol 0.72
    propionitrile 2.26
    vinylene carbonate 4.89
    1,1,2-trichlorotrifluoroethane 15.46
    DMS 6.8
    cumene 1.34
    2-octanol 0.73
    2-hexanone 3.39
    octyl acetate 2.54
    limonene 2.03
    1,2-dimethoxyethane 14.3
    ethyl orthosilicate 3.52
    tributyl phosphate 2.76
    diacetone alcohol 6.17
    N,N-dimethylaniline 5.3
    acrylonitrile 4.84
    aniline 2.24
    1,3-propanediol 1.2
    bromobenzene 3.68
    dibromomethane 5.97
    1,1,2,2-tetrachloroethane 13.97
    2-methyl-cyclohexyl acetate 4.36
    tetrabutyl urea 5.14
    diisobutyl methanol 1.49
    2-phenylethanol 4.32
    styrene 1.79
    dioctyl adipate 4.18
    dimethyl sulfate 12.71
    ethyl butyrate 3.74
    methyl lactate 3.86
    butyl lactate 3.49
    diethyl carbonate 3.17
    propanediol butyl ether 3.77
    triethyl orthoformate 3.66
    p-tert-butyltoluene 1.77
    methyl 4-tert-butylbenzoate 8.17
    morpholine 5.28
    tert-butylamine 0.76
    n-dodecanol 0.78
    dimethoxymethane 9.7
    ethylene carbonate 2.86
    cyrene 7.55
    2-ethoxyethyl acetate 5.33
    2-ethylhexyl acetate 4.04
    1,2,4-trichlorobenzene 6.48
    4-methylpyridine 6.47
    dibutyl ether 2.28
    2,6-dimethyl-4-heptanol 1.49
    DEF 7.59
    dimethyl isosorbide 19.66
    tetrachloroethylene 6.96
    eugenol 9.14
    triacetin 6.06
    span 80 5.26
    1,4-butanediol 0.53
    1,1-dichloroethane 3.84
    2-methyl-1-pentanol 1.17
    methyl formate 5.53
    2-methyl-1-butanol 0.86
    n-decane 0.16
    butyronitrile 1.77
    3,7-dimethyl-1-octanol 1.77
    1-chlorooctane 0.93
    1-chlorotetradecane 0.53
    n-nonane 0.13
    undecane 0.14
    tert-butylcyclohexane 0.24
    cyclooctane 0.04
    cyclopentanol 0.95
    tetrahydropyran 2.02
    tert-amyl methyl ether 2.53
    2,5,8-trioxanonane 18.98
    1-hexene 0.7
    2-isopropoxyethanol 2.57
    2,2,2-trifluoroethanol 1.35
    methyl butyrate 3.8

    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