Bis(isocyanatomethyl)benzene

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  • Identifiers

    CAS number
    25854-16-4

    Molecular formula
    C10H8N2O2

    SMILES
    C1=CC=C(C(=C1)CN=C=O)CN=C=O

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 54.83%
    Green 46.92%
    Radish 45.18%
    Spicy 34.71%
    Vegetable 30.92%
    Nutty 28.02%
    Oily 25.25%
    Bitter 24.26%
    Almond 23.19%
    Cabbage 23.13%

     

    Flavor
    Bitter 61.56%
    Horseradish 33.47%
    Mild 24.42%
    Odorless 24.37%
    Sulfur 23.59%
    Nitrile 23.02%
    Nutty 22.92%
    Gooseberry 22.6%
    Roasted peanuts 21.76%
    Bread crust 21.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.09 (neutral)

    Molecular weight
    188.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    295°C

    Flash point

    • 118.83 ˚C est.

  • Synonyms

    • Bis(isocyanatomethyl)benzene
    • 25854-16-4
    • Xylylene diisocyanate
    • Benzene, bis(isocyanatomethyl)-
    • EINECS 247-299-6
    • RefChem:569131
    • DTXCID801518494
    • DTXSID201033612
    • 247-299-6
    • 1,2-bis(isocyanatomethyl)benzene
    • Benzene,bis(isocyanatomethyl)-
    • SCHEMBL127043
    • SCHEMBL29364508
    • DTXSID20922174
    • DB-345484
    • NS00048409
    • 854B164
    • 116846-29-8
    • 25854-16-4

  • Applications

    Bis(isocyanatomethyl)benzene (CAS 25854-16-4) is primarily used as a diisocyanate building block for polyurethanes, enabling polyurethane foams (rigid and flexible), as well as PU coatings and elastomers. It is commonly employed as an intermediate for polyurethane prepolymers and chain-extender systems used in coatings, adhesives, and sealants. It supports PU-based adhesives and sealants for automotive, construction, and packaging applications. It also serves as a crosslinking/chain-extending component in PU coatings for protection against wear and corrosion and in elastomer formulations for components such as wheels and rollers. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.39
    methanol 5.51
    isopropanol 2.21
    water 0.02
    ethyl acetate 16.23
    n-propanol 3.14
    acetone 19.44
    n-butanol 2.3
    acetonitrile 13.92
    DMF 86.68
    toluene 9.09
    isobutanol 1.91
    1,4-dioxane 14.95
    methyl acetate 20.44
    THF 56.92
    2-butanone 27.68
    n-pentanol 2.4
    sec-butanol 3.09
    n-hexane 0.32
    ethylene glycol 1.77
    NMP 199.77
    cyclohexane 0.3
    DMSO 171.64
    n-butyl acetate 14.21
    n-octanol 0.98
    chloroform 74.03
    n-propyl acetate 9.91
    acetic acid 11.71
    dichloromethane 122.87
    cyclohexanone 30.91
    propylene glycol 1.74
    isopropyl acetate 10.23
    DMAc 140.19
    2-ethoxyethanol 13.93
    isopentanol 2.82
    n-heptane 0.36
    ethyl formate 8.08
    1,2-dichloroethane 83.53
    n-hexanol 3.11
    2-methoxyethanol 22.41
    isobutyl acetate 3.97
    tetrachloromethane 5.38
    n-pentyl acetate 5.74
    transcutol 95.4
    n-heptanol 1.64
    ethylbenzene 6.25
    MIBK 7.97
    2-propoxyethanol 16.73
    tert-butanol 4.16
    MTBE 6.82
    2-butoxyethanol 8.41
    propionic acid 8.14
    o-xylene 8.59
    formic acid 10.33
    diethyl ether 6.74
    m-xylene 5.96
    p-xylene 7.77
    chlorobenzene 21.15
    dimethyl carbonate 15.22
    n-octane 0.11
    formamide 47.97
    cyclopentanone 79.83
    2-pentanone 14.39
    anisole 20.32
    cyclopentyl methyl ether 17.02
    gamma-butyrolactone 100.71
    1-methoxy-2-propanol 14.73
    pyridine 52.0
    3-pentanone 17.05
    furfural 95.44
    n-dodecane 0.08
    diethylene glycol 14.73
    diisopropyl ether 2.24
    tert-amyl alcohol 5.76
    acetylacetone 27.94
    n-hexadecane 0.09
    acetophenone 29.08
    methyl propionate 21.16
    isopentyl acetate 12.67
    trichloroethylene 204.58
    n-nonanol 1.13
    cyclohexanol 2.92
    benzyl alcohol 12.14
    2-ethylhexanol 2.93
    isooctanol 1.58
    dipropyl ether 6.07
    1,2-dichlorobenzene 29.82
    ethyl lactate 7.69
    propylene carbonate 32.6
    n-methylformamide 34.66
    2-pentanol 2.03
    n-pentane 0.21
    1-propoxy-2-propanol 11.27
    1-methoxy-2-propyl acetate 27.31
    2-(2-methoxypropoxy) propanol 20.05
    mesitylene 3.4
    ε-caprolactone 29.31
    p-cymene 4.96
    epichlorohydrin 145.91
    1,1,1-trichloroethane 34.38
    2-aminoethanol 3.58
    morpholine-4-carbaldehyde 76.26
    sulfolane 226.53
    2,2,4-trimethylpentane 0.33
    2-methyltetrahydrofuran 33.55
    n-hexyl acetate 6.58
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 19.24
    sec-butyl acetate 7.28
    tert-butyl acetate 15.88
    decalin 0.58
    glycerin 5.28
    diglyme 53.16
    acrylic acid 12.58
    isopropyl myristate 3.05
    n-butyric acid 8.13
    acetyl acetate 11.74
    di(2-ethylhexyl) phthalate 5.48
    ethyl propionate 12.0
    nitromethane 59.91
    1,2-diethoxyethane 15.59
    benzonitrile 15.44
    trioctyl phosphate 2.5
    1-bromopropane 17.22
    gamma-valerolactone 73.6
    n-decanol 0.86
    triethyl phosphate 11.05
    4-methyl-2-pentanol 1.64
    propionitrile 8.95
    vinylene carbonate 24.9
    1,1,2-trichlorotrifluoroethane 86.05
    DMS 20.91
    cumene 4.39
    2-octanol 0.94
    2-hexanone 10.68
    octyl acetate 3.63
    limonene 5.83
    1,2-dimethoxyethane 27.84
    ethyl orthosilicate 8.8
    tributyl phosphate 4.26
    diacetone alcohol 20.26
    N,N-dimethylaniline 17.48
    acrylonitrile 21.84
    aniline 15.91
    1,3-propanediol 4.58
    bromobenzene 25.76
    dibromomethane 55.88
    1,1,2,2-tetrachloroethane 127.97
    2-methyl-cyclohexyl acetate 12.29
    tetrabutyl urea 6.99
    diisobutyl methanol 2.3
    2-phenylethanol 12.29
    styrene 8.02
    dioctyl adipate 7.57
    dimethyl sulfate 64.47
    ethyl butyrate 12.91
    methyl lactate 14.47
    butyl lactate 7.12
    diethyl carbonate 10.61
    propanediol butyl ether 6.78
    triethyl orthoformate 9.35
    p-tert-butyltoluene 4.38
    methyl 4-tert-butylbenzoate 20.79
    morpholine 25.05
    tert-butylamine 2.18
    n-dodecanol 0.66
    dimethoxymethane 29.52
    ethylene carbonate 14.15
    cyrene 24.58
    2-ethoxyethyl acetate 16.44
    2-ethylhexyl acetate 10.1
    1,2,4-trichlorobenzene 44.59
    4-methylpyridine 40.21
    dibutyl ether 2.78
    2,6-dimethyl-4-heptanol 2.3
    DEF 31.46
    dimethyl isosorbide 57.7
    tetrachloroethylene 66.34
    eugenol 18.21
    triacetin 16.93
    span 80 9.16
    1,4-butanediol 1.92
    1,1-dichloroethane 33.57
    2-methyl-1-pentanol 3.32
    methyl formate 22.84
    2-methyl-1-butanol 2.81
    n-decane 0.12
    butyronitrile 5.19
    3,7-dimethyl-1-octanol 1.95
    1-chlorooctane 1.06
    1-chlorotetradecane 0.47
    n-nonane 0.1
    undecane 0.09
    tert-butylcyclohexane 0.53
    cyclooctane 0.13
    cyclopentanol 5.31
    tetrahydropyran 10.38
    tert-amyl methyl ether 8.63
    2,5,8-trioxanonane 37.14
    1-hexene 1.85
    2-isopropoxyethanol 8.91
    2,2,2-trifluoroethanol 9.43
    methyl butyrate 13.9

    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