1,3-Bis(isocyanatomethyl)benzene

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  • Identifiers

    CAS number
    3634-83-1

    Molecular formula
    C10H8N2O2

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

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 54.26%
    Green 45.34%
    Radish 44.25%
    Spicy 39.46%
    Nutty 29.42%
    Vegetable 29.38%
    Oily 27.19%
    Bitter 27.0%
    Sweet 26.46%
    Almond 25.9%

     

    Flavor
    Bitter 55.93%
    Horseradish 27.74%
    Mild 24.69%
    Oily 23.96%
    Odorless 23.26%
    Nitrile 22.26%
    Gooseberry 21.97%
    Roasted peanuts 20.98%
    Bread crust 20.93%
    Red hots 20.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    6.53 (neutral)

    Molecular weight
    188.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    308°C

    Flash point

    • 136.93 ˚C est.

  • Synonyms

    • 1,3-Bis(isocyanatomethyl)benzene
    • 3634-83-1
    • m-Xylylene diisocyanate
    • m-Xylene diisocyanate
    • Takenate
    • M-Xdi
    • Takenate 500
    • Benzene, 1,3-bis(isocyanatomethyl)-
    • m-Xylidene diisocyanate
    • m-Xylylendiisokyanat
    • m-Phenylenedimethylene isocyanate
    • m-Xylylendiisokyanat [Czech]
    • DTXSID5038919
    • 1,3-Bis-(isokyanatomethyl)benzen
    • ISOCYANIC ACID, m-PHENYLENEDIMETHYLENE ESTER
    • EINECS 222-852-4
    • UNII-D85XJ1813J
    • BRN 0781825
    • 1,3-Bis-(isokyanatomethyl)benzen [Czech]
    • D85XJ1813J
    • DTXCID3018919
    • EC 222-852-4
    • 4-13-00-00293 (Beilstein Handbook Reference)
    • BIS(ISOCYANATOMETHYL)BENZENE, 1,3-
    • RefChem:72526
    • 222-852-4
    • RTTZISZSHSCFRH-UHFFFAOYSA-N
    • m-xylylenediisocyanate
    • Benzene, 1,3-diisocyanatomethyl-
    • MFCD00019917
    • Isocyanic Acid 1,3-Phenylenedimethylene Ester
    • SCHEMBL26785
    • 3634-33-1
    • m-Xylylene Diisocyanate (MXDI)
    • SCHEMBL28434549
    • SCHEMBL28498444
    • Tox21_303869
    • AKOS000120090
    • FX62781
    • NCGC00357268-01
    • 53208-23-4
    • BS-43964
    • CAS-3634-83-1
    • DB-291039
    • NS00007690
    • X0022
    • F71424
    • m-Xylylene diisocyanate, technical, >=90% (GC)
    • Q27276232
    • benzene, 1,3-bis(isocyanatomethyl)-;1,3-bis(isocyanatomethyl)benzene;m-xylene diisocyanate;1,3-xylylene diisocyanate;isocyanic acid, m-phenylenedimethylene ester;benzene, 1,3-bis(isocyanatomethyl)- 1,3-bis(isocyanatomethyl)benzene m-xylene diisocyanate 1,3-xylylene diisocyanate isocyanic acid, m-phenylenedimethylene ester
    • 3634-83-1

  • Applications

    1,3-Bis(isocyanatomethyl)benzene (CAS 3634-83-1) is used as a diisocyanate building block in polyurethane chemistry. In industrial manufacturing, it serves as a reactive intermediate for synthesizing polyurethane resins and prepolymers, enabling crosslinking with polyols to form coatings and sealants. It is also used in polyurethane coating formulations, including both rigid and flexible systems, and in elastomer formulations, where the two NCO groups provide functionality for network formation. Additionally, the compound serves as a precursor to polyurea and hybrid polymer systems and as a versatile intermediate for specialty polymers and high-performance binders used in coatings, adhesives, and sealants. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.33
    methanol 17.76
    isopropanol 4.79
    water 0.03
    ethyl acetate 26.4
    n-propanol 6.67
    acetone 46.7
    n-butanol 4.78
    acetonitrile 22.85
    DMF 163.89
    toluene 26.67
    isobutanol 3.85
    1,4-dioxane 24.7
    methyl acetate 32.27
    THF 84.82
    2-butanone 46.18
    n-pentanol 5.69
    sec-butanol 5.12
    n-hexane 0.27
    ethylene glycol 6.0
    NMP 244.07
    cyclohexane 0.2
    DMSO 250.46
    n-butyl acetate 22.8
    n-octanol 2.21
    chloroform 51.54
    n-propyl acetate 20.31
    acetic acid 29.24
    dichloromethane 92.83
    cyclohexanone 43.58
    propylene glycol 5.93
    isopropyl acetate 16.8
    DMAc 192.34
    2-ethoxyethanol 34.02
    isopentanol 5.97
    n-heptane 0.37
    ethyl formate 17.3
    1,2-dichloroethane 75.78
    n-hexanol 6.63
    2-methoxyethanol 51.95
    isobutyl acetate 8.82
    tetrachloromethane 3.27
    n-pentyl acetate 9.71
    transcutol 234.1
    n-heptanol 3.34
    ethylbenzene 11.37
    MIBK 16.12
    2-propoxyethanol 33.74
    tert-butanol 7.05
    MTBE 8.51
    2-butoxyethanol 18.05
    propionic acid 14.1
    o-xylene 15.23
    formic acid 29.07
    diethyl ether 9.51
    m-xylene 13.97
    p-xylene 13.23
    chlorobenzene 35.6
    dimethyl carbonate 26.91
    n-octane 0.12
    formamide 77.94
    cyclopentanone 95.47
    2-pentanone 27.31
    anisole 39.54
    cyclopentyl methyl ether 24.73
    gamma-butyrolactone 120.77
    1-methoxy-2-propanol 31.6
    pyridine 91.18
    3-pentanone 22.92
    furfural 147.22
    n-dodecane 0.1
    diethylene glycol 34.81
    diisopropyl ether 2.9
    tert-amyl alcohol 8.16
    acetylacetone 52.69
    n-hexadecane 0.13
    acetophenone 50.56
    methyl propionate 31.51
    isopentyl acetate 20.49
    trichloroethylene 197.45
    n-nonanol 2.29
    cyclohexanol 4.68
    benzyl alcohol 31.29
    2-ethylhexanol 5.41
    isooctanol 3.07
    dipropyl ether 7.8
    1,2-dichlorobenzene 36.03
    ethyl lactate 16.06
    propylene carbonate 49.57
    n-methylformamide 64.46
    2-pentanol 3.25
    n-pentane 0.18
    1-propoxy-2-propanol 21.91
    1-methoxy-2-propyl acetate 41.11
    2-(2-methoxypropoxy) propanol 36.16
    mesitylene 6.21
    ε-caprolactone 43.38
    p-cymene 7.16
    epichlorohydrin 186.14
    1,1,1-trichloroethane 27.87
    2-aminoethanol 10.19
    morpholine-4-carbaldehyde 127.19
    sulfolane 193.68
    2,2,4-trimethylpentane 0.33
    2-methyltetrahydrofuran 43.64
    n-hexyl acetate 12.64
    isooctane 0.21
    2-(2-butoxyethoxy)ethanol 41.95
    sec-butyl acetate 13.19
    tert-butyl acetate 21.79
    decalin 0.6
    glycerin 15.22
    diglyme 100.91
    acrylic acid 22.93
    isopropyl myristate 4.7
    n-butyric acid 14.56
    acetyl acetate 19.07
    di(2-ethylhexyl) phthalate 9.81
    ethyl propionate 19.88
    nitromethane 106.76
    1,2-diethoxyethane 30.07
    benzonitrile 35.36
    trioctyl phosphate 4.34
    1-bromopropane 14.39
    gamma-valerolactone 118.23
    n-decanol 1.74
    triethyl phosphate 12.41
    4-methyl-2-pentanol 2.98
    propionitrile 14.05
    vinylene carbonate 41.16
    1,1,2-trichlorotrifluoroethane 113.22
    DMS 31.58
    cumene 7.15
    2-octanol 1.7
    2-hexanone 21.28
    octyl acetate 6.51
    limonene 7.91
    1,2-dimethoxyethane 53.52
    ethyl orthosilicate 10.28
    tributyl phosphate 6.75
    diacetone alcohol 34.42
    N,N-dimethylaniline 26.75
    acrylonitrile 34.68
    aniline 33.56
    1,3-propanediol 11.97
    bromobenzene 37.28
    dibromomethane 41.01
    1,1,2,2-tetrachloroethane 108.18
    2-methyl-cyclohexyl acetate 17.4
    tetrabutyl urea 11.93
    diisobutyl methanol 3.68
    2-phenylethanol 26.68
    styrene 16.34
    dioctyl adipate 12.34
    dimethyl sulfate 80.14
    ethyl butyrate 19.2
    methyl lactate 25.85
    butyl lactate 13.28
    diethyl carbonate 14.51
    propanediol butyl ether 18.28
    triethyl orthoformate 12.56
    p-tert-butyltoluene 6.32
    methyl 4-tert-butylbenzoate 28.1
    morpholine 41.46
    tert-butylamine 3.2
    n-dodecanol 1.27
    dimethoxymethane 56.09
    ethylene carbonate 23.47
    cyrene 42.55
    2-ethoxyethyl acetate 29.04
    2-ethylhexyl acetate 15.53
    1,2,4-trichlorobenzene 57.2
    4-methylpyridine 85.05
    dibutyl ether 4.5
    2,6-dimethyl-4-heptanol 3.68
    DEF 45.92
    dimethyl isosorbide 76.71
    tetrachloroethylene 53.27
    eugenol 30.74
    triacetin 27.52
    span 80 18.48
    1,4-butanediol 5.67
    1,1-dichloroethane 33.99
    2-methyl-1-pentanol 7.14
    methyl formate 44.63
    2-methyl-1-butanol 5.53
    n-decane 0.16
    butyronitrile 10.54
    3,7-dimethyl-1-octanol 4.05
    1-chlorooctane 1.66
    1-chlorotetradecane 0.67
    n-nonane 0.14
    undecane 0.13
    tert-butylcyclohexane 0.58
    cyclooctane 0.14
    cyclopentanol 7.56
    tetrahydropyran 14.62
    tert-amyl methyl ether 10.26
    2,5,8-trioxanonane 67.22
    1-hexene 2.2
    2-isopropoxyethanol 20.53
    2,2,2-trifluoroethanol 14.41
    methyl butyrate 24.3

    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