1,3-Bis(1-isocyanato-1-methylethyl)benzene

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  • Identifiers

    CAS number
    2778-42-9

    Molecular formula
    C14H16N2O2

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

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 57.0%
    Herbal 41.51%
    Floral 35.66%
    Citrus 32.75%
    Woody 31.45%
    Fresh 31.23%
    Spicy 28.58%
    Leafy 26.81%
    Aldehydic 26.56%
    Mint 26.07%

     

    Flavor
    Bitter 38.08%
    Green 32.64%
    Herbal 21.37%
    Heather 19.33%
    Broom 19.31%
    Fruity 19.18%
    Genet 18.88%
    Green pepper 18.61%
    Syrup 18.54%
    Light 18.43%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    6.21 (neutral)

    Molecular weight
    244.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • -10 °C

    Boiling point

    • 292 °C at 1013 hPa
    • Boiling point = 106 °C at 0.9 mm Hg

    Flash point

    • 143.59 ˚C est.

    Solubility expt.

    • Insoluble (reacts with water)

  • Synonyms

    • 2778-42-9
    • 1,3-BIS(1-ISOCYANATO-1-METHYLETHYL)BENZENE
    • 1,3-bis(2-isocyanatopropan-2-yl)benzene
    • m-TMXDI
    • Benzene, 1,3-bis(1-isocyanato-1-methylethyl)-
    • m-Tetramethylxylene diisocyanate
    • Tetramethyl-m-xylylene diisocyanate
    • 1,3-Bis(alpha-isocyanatoisopropyl)benzene
    • YMD74QL0TC
    • EINECS 220-474-4
    • Isocyanic acid, m-phenylenediisopropylidene ester
    • BRN 2811946
    • HSDB 7724
    • m-Bis(1-isocyanato-1-methylethyl)benzene
    • META-TETRAMETHYLXYLENE DIISOCYANATE
    • alpha,alpha,alpha',alpha'-Tetramethyl-m-xylylene diisocyanat
    • EC 220-474-4
    • alpha,alpha,alpha',alpha'-Tetramethyl-m-phenylenedimethylene diisocyanate
    • Isocyanic acid, alpha,alpha,alpha',alpha'-tetramethyl-m-xylylene ester
    • 1,3-BIS(.ALPHA.-ISOCYANATOISOPROPYL)BENZENE
    • 1,3-BIS(1-ISOCYANATO-1-METHYLETHYL)BENZENE [HSDB]
    • .ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-1,3-XYLYLENE DIISOCYANATE
    • .ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-M-PHENYLENEDIMETHYLENE DIISOCYANATE
    • ISOCYANIC ACID, .ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-M-XYLYLENE ESTER
    • metaTMXDI
    • mTMXDI
    • META-TMXDI
    • RefChem:413908
    • mTetramethylxylene diisocyanate
    • Tetramethylmxylylene diisocyanate
    • Isocyanic acid, m-phenylenediisopropylidene ester (7CI)
    • metaTetramethylxylene diisocyanate
    • 1,3Bis(aisocyanatoisopropyl)benzene
    • TMXDI (Meta) Aliphatic Isocyanate
    • mBis(1isocyanato1methylethyl)benzene
    • 1,3Bis(1isocianato1metiletil)benceno
    • 1,3Bis(1isocyanato1methylethyl)benzol
    • 1,3Bis(alphaisocyanatoisopropyl)benzene
    • Benzene, 1,3bis(1isocyanato1methylethyl)
    • Isocyanic acid, mphenylenediisopropylidene
    • a,a,a',a'Tetramethylmxylylene diisocyanate
    • Isocyanic acid, mphenylenediisopropylidene ester
    • Isocyanic acid, a,a,a',a'tetramethylmxylylene ester
    • a,a,a',a'Tetramethylmphenylenedimethylene diisocyanate
    • alpha,alpha,alpha',alpha'Tetramethylmxylylene diisocyanat
    • alpha,alpha,alpha',alpha'-Tetramethyl-1,3-xylylene diisocyanate
    • alpha,alpha,alpha',alpha'Tetramethylmphenylenedimethylene diisocyanate
    • Isocyanic acid, alpha,alpha,alpha',alpha'tetramethylmxylylene ester
    • Isocyanic acid, alpha,alpha,alpha',alpha'tetramethylmxylylene ester (8CI)
    • Isocyanic acid, alpha,alpha,alpha',alpha'-tetramethyl-m-xylylene ester (8CI)
    • 220-474-4
    • 1,3-Bis(2-isocyanato-2-propyl)benzene
    • DTXSID4027498
    • MFCD00142493
    • DTXCID407498
    • TMXDI
    • CAS-2778-42-9
    • UNII-YMD74QL0TC
    • 2-[3-(1-isocyanato-isopropyl)phenyl]propan-2-isocyanate
    • SCHEMBL34924
    • CHEMBL3183020
    • Tox21_202410
    • Tox21_303289
    • SBB061673
    • AKOS000120107
    • NCGC00164167-01
    • NCGC00164167-02
    • NCGC00257116-01
    • NCGC00259959-01
    • BS-43987
    • NS00003245
    • ST51047666
    • 1,3-bis(1-isocyanato-1-methyl-ethyl)benzene
    • 1,3-bis(1-isocyanato-1-methylethyl) benzene
    • EN300-20551
    • 1,3-Bis(1-isocyanato-1-methylethyl)benzene #
    • 1,3-bis-(1-isocyanato-1-methylethyl)-benzene
    • D95302
    • A819191
    • 1,3-Bis(1-isocyanato-1-methylethyl)benzene, 97%
    • Q27294591
    • 2778-42-9

  • Applications

    1,3-Bis(1-isocyanato-1-methylethyl)benzene (CAS 2778-42-9) is an aryl diisocyanate used primarily as a crosslinking/curing agent for polyurethane systems. Real-world applications include acting as a reactive hardener in polyurethane coatings, adhesives, and sealants; serving as a building block for high-performance polyurethanes and polyureas to form crosslinked networks with high hardness and durability; participating in rigid and flexible PU foams; used as a precursor for specialty polymers and composites; employed in electronic encapsulation/potting coatings to protect circuitry; applied in durable coatings and adhesive formulations for metal and non-metal substrates; and used in other industrial applications such as protective weather-resistant coatings and structural bonding.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 52.09
    methanol 65.58
    isopropanol 36.25
    water 0.11
    ethyl acetate 61.81
    n-propanol 44.51
    acetone 109.32
    n-butanol 32.8
    acetonitrile 54.34
    DMF 437.2
    toluene 70.85
    isobutanol 28.54
    1,4-dioxane 123.08
    methyl acetate 80.37
    THF 311.71
    2-butanone 103.3
    n-pentanol 25.63
    sec-butanol 33.15
    n-hexane 2.7
    ethylene glycol 7.65
    NMP 333.52
    cyclohexane 3.81
    DMSO 197.93
    n-butyl acetate 49.46
    n-octanol 16.85
    chloroform 359.74
    n-propyl acetate 43.87
    acetic acid 40.42
    dichloromethane 328.67
    cyclohexanone 188.17
    propylene glycol 18.81
    isopropyl acetate 38.45
    DMAc 304.78
    2-ethoxyethanol 41.04
    isopentanol 24.47
    n-heptane 1.78
    ethyl formate 57.73
    1,2-dichloroethane 159.69
    n-hexanol 33.43
    2-methoxyethanol 86.61
    isobutyl acetate 30.12
    tetrachloromethane 21.04
    n-pentyl acetate 34.28
    transcutol 65.48
    n-heptanol 18.24
    ethylbenzene 33.9
    MIBK 40.78
    2-propoxyethanol 75.53
    tert-butanol 39.3
    MTBE 25.35
    2-butoxyethanol 38.1
    propionic acid 42.03
    o-xylene 37.42
    formic acid 22.1
    diethyl ether 27.76
    m-xylene 39.4
    p-xylene 54.24
    chlorobenzene 99.57
    dimethyl carbonate 40.29
    n-octane 1.45
    formamide 49.3
    cyclopentanone 297.07
    2-pentanone 67.79
    anisole 67.66
    cyclopentyl methyl ether 85.66
    gamma-butyrolactone 285.08
    1-methoxy-2-propanol 74.86
    pyridine 171.67
    3-pentanone 58.9
    furfural 192.72
    n-dodecane 1.41
    diethylene glycol 46.07
    diisopropyl ether 8.16
    tert-amyl alcohol 31.75
    acetylacetone 85.65
    n-hexadecane 1.7
    acetophenone 77.53
    methyl propionate 77.33
    isopentyl acetate 44.04
    trichloroethylene 361.07
    n-nonanol 17.32
    cyclohexanol 38.28
    benzyl alcohol 58.43
    2-ethylhexanol 21.2
    isooctanol 15.53
    dipropyl ether 20.43
    1,2-dichlorobenzene 86.87
    ethyl lactate 30.7
    propylene carbonate 127.22
    n-methylformamide 125.15
    2-pentanol 19.37
    n-pentane 1.76
    1-propoxy-2-propanol 50.63
    1-methoxy-2-propyl acetate 58.95
    2-(2-methoxypropoxy) propanol 42.58
    mesitylene 19.07
    ε-caprolactone 136.23
    p-cymene 18.27
    epichlorohydrin 271.37
    1,1,1-trichloroethane 113.45
    2-aminoethanol 24.72
    morpholine-4-carbaldehyde 222.28
    sulfolane 291.92
    2,2,4-trimethylpentane 1.54
    2-methyltetrahydrofuran 136.99
    n-hexyl acetate 43.24
    isooctane 1.04
    2-(2-butoxyethoxy)ethanol 44.52
    sec-butyl acetate 29.97
    tert-butyl acetate 40.04
    decalin 3.89
    glycerin 23.51
    diglyme 75.49
    acrylic acid 38.23
    isopropyl myristate 18.22
    n-butyric acid 51.86
    acetyl acetate 37.81
    di(2-ethylhexyl) phthalate 24.97
    ethyl propionate 45.84
    nitromethane 109.09
    1,2-diethoxyethane 33.39
    benzonitrile 74.48
    trioctyl phosphate 16.71
    1-bromopropane 68.59
    gamma-valerolactone 289.19
    n-decanol 13.66
    triethyl phosphate 25.69
    4-methyl-2-pentanol 12.79
    propionitrile 55.77
    vinylene carbonate 110.28
    1,1,2-trichlorotrifluoroethane 124.91
    DMS 51.35
    cumene 21.86
    2-octanol 13.64
    2-hexanone 50.55
    octyl acetate 24.76
    limonene 21.22
    1,2-dimethoxyethane 94.83
    ethyl orthosilicate 22.88
    tributyl phosphate 20.14
    diacetone alcohol 57.08
    N,N-dimethylaniline 52.38
    acrylonitrile 83.52
    aniline 71.65
    1,3-propanediol 32.29
    bromobenzene 105.85
    dibromomethane 194.32
    1,1,2,2-tetrachloroethane 264.32
    2-methyl-cyclohexyl acetate 42.31
    tetrabutyl urea 32.26
    diisobutyl methanol 12.1
    2-phenylethanol 57.65
    styrene 40.85
    dioctyl adipate 29.32
    dimethyl sulfate 84.66
    ethyl butyrate 38.87
    methyl lactate 42.72
    butyl lactate 32.78
    diethyl carbonate 29.53
    propanediol butyl ether 33.36
    triethyl orthoformate 27.35
    p-tert-butyltoluene 17.0
    methyl 4-tert-butylbenzoate 55.53
    morpholine 155.97
    tert-butylamine 20.22
    n-dodecanol 10.51
    dimethoxymethane 115.31
    ethylene carbonate 80.5
    cyrene 72.28
    2-ethoxyethyl acetate 44.74
    2-ethylhexyl acetate 36.18
    1,2,4-trichlorobenzene 102.03
    4-methylpyridine 179.71
    dibutyl ether 18.02
    2,6-dimethyl-4-heptanol 12.1
    DEF 88.14
    dimethyl isosorbide 105.14
    tetrachloroethylene 130.12
    eugenol 52.98
    triacetin 43.43
    span 80 37.16
    1,4-butanediol 14.34
    1,1-dichloroethane 139.97
    2-methyl-1-pentanol 23.48
    methyl formate 89.97
    2-methyl-1-butanol 25.19
    n-decane 2.3
    butyronitrile 53.39
    3,7-dimethyl-1-octanol 17.34
    1-chlorooctane 13.42
    1-chlorotetradecane 5.89
    n-nonane 1.9
    undecane 1.79
    tert-butylcyclohexane 3.72
    cyclooctane 1.11
    cyclopentanol 61.6
    tetrahydropyran 113.59
    tert-amyl methyl ether 24.59
    2,5,8-trioxanonane 59.57
    1-hexene 16.9
    2-isopropoxyethanol 30.82
    2,2,2-trifluoroethanol 20.82
    methyl butyrate 65.74

    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