1,5-Naphthalene diisocyanate

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  • Identifiers

    CAS number
    3173-72-6

    Molecular formula
    C12H6N2O2

    SMILES
    C1=CC2=C(C=CC=C2N=C=O)C(=C1)N=C=O

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 39.05%
    Bitter 34.74%
    Burnt 30.81%
    Nutty 30.53%
    Odorless 30.52%
    Almond 27.12%
    Spicy 26.7%
    Sweet 22.97%
    Radish 22.92%
    Musty 22.63%

     

    Flavor
    Bitter 79.5%
    Odorless 31.56%
    Nitrile 22.77%
    Very strong 20.18%
    Bread crust 20.13%
    Taco 19.75%
    Formyl 19.74%
    Indole 19.6%
    Roasted peanuts 19.5%
    Moth ball 19.46%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.41 (neutral)

    Molecular weight
    210.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 261 °F (NIOSH, 2024)
    • 130 °C
    • 261 °F

    Boiling point

    • 505 °F at 760 mmHg (NIOSH, 2024)
    • at 0.7kPa: 167 °C
    • 505 °F

    Flash point

    • 168.24 ˚C est.
    • 311 °F (NIOSH, 2024)
    • 192 °C c.c.
    • 311 °F
    • (oc) 311 °F

  • Synonyms

    • 3173-72-6
    • 1,5-Naphthalene diisocyanate
    • 1,5-Naphthylene diisocyanate
    • Naphthalene, 1,5-diisocyanato-
    • 1,5-Naphthyl diisocyanate
    • 1,5-Naphthylene di-isocyanate
    • 0ORB22ST7M
    • NSC-240728
    • DTXSID8040145
    • RefChem:73516
    • DTXCID6020145
    • 221-641-4
    • Naphthalene diisocyanate
    • 1,5-Diisocyanatonaphthalene
    • 1,5-naphthalenediisocyanate
    • ISOCYANIC ACID, 1,5-NAPHTHYLENE ESTER
    • MFCD00039588
    • CCRIS 8920
    • EINECS 221-641-4
    • UNII-0ORB22ST7M
    • NSC 240728
    • BRN 2212353
    • 1,5-NDI
    • 1,5-Naphthalene diisocyanate [Diisocyanates]
    • EC 221-641-4
    • Naphthalene,5-diisocyanato-
    • SCHEMBL22210
    • 4-13-00-00342 (Beilstein Handbook Reference)
    • Naphthalene 1,5-Diisocyanate
    • SCHEMBL29370250
    • CHEBI:82496
    • Isocyanic acid,5-naphthylene ester
    • NSC240728
    • AKOS015900717
    • FN33948
    • GS-3153
    • NAPHTHALENE DIISOCYANATE, 1,5-
    • 1,5-NAPHTHALENEDIOL, DIISOCYANATE
    • DB-005648
    • 1,5-NAPHTHALENE DIISOCYANATE [IARC]
    • N0168
    • NS00006855
    • C19464
    • D91652
    • 173D726
    • F044412
    • Q2786152
    • 3173-72-6

  • Applications

    1,5-Naphthalene diisocyanate (CAS 3173-72-6) is used as a diisocyanate monomer for polyurethane resins, primarily as a crosslinking component that yields high-hardness, heat- and chemical-durable polymers. In coatings and inks, it participates in polyurethane formulations for metal and wood substrates, delivering hardness and weather resistance. It is also employed in structural adhesives and sealants, providing robust bonding in automotive, construction, and machinery applications. In elastomer and polymer systems, it helps form high-performance polyurethanes used in seals, gaskets, and vibration-damping components. It may be evaluated for electronics encapsulation and potting resins due to its rigid aromatic core. It is also used in specialty polyurethanes for high-temperature or chemically resistant plastic parts and composite matrices in industrial sectors.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.41
    methanol 0.52
    isopropanol 0.19
    water 0.0
    ethyl acetate 3.27
    n-propanol 0.32
    acetone 3.76
    n-butanol 0.26
    acetonitrile 1.93
    DMF 16.1
    toluene 3.85
    isobutanol 0.21
    1,4-dioxane 6.12
    methyl acetate 4.56
    THF 20.18
    2-butanone 4.81
    n-pentanol 0.33
    sec-butanol 0.31
    n-hexane 0.08
    ethylene glycol 0.2
    NMP 46.44
    cyclohexane 0.08
    DMSO 22.07
    n-butyl acetate 5.25
    n-octanol 0.36
    chloroform 11.17
    n-propyl acetate 2.75
    acetic acid 1.33
    dichloromethane 22.68
    cyclohexanone 7.38
    propylene glycol 0.16
    isopropyl acetate 2.57
    DMAc 25.0
    2-ethoxyethanol 2.08
    isopentanol 0.37
    n-heptane 0.12
    ethyl formate 1.35
    1,2-dichloroethane 17.33
    n-hexanol 0.67
    2-methoxyethanol 3.24
    isobutyl acetate 1.39
    tetrachloromethane 0.76
    n-pentyl acetate 3.07
    transcutol 18.19
    n-heptanol 0.51
    ethylbenzene 2.47
    MIBK 2.24
    2-propoxyethanol 4.49
    tert-butanol 0.44
    MTBE 1.43
    2-butoxyethanol 2.65
    propionic acid 0.98
    o-xylene 3.02
    formic acid 0.8
    diethyl ether 1.53
    m-xylene 2.3
    p-xylene 2.86
    chlorobenzene 6.08
    dimethyl carbonate 4.44
    n-octane 0.05
    formamide 3.55
    cyclopentanone 19.63
    2-pentanone 3.08
    anisole 6.62
    cyclopentyl methyl ether 5.1
    gamma-butyrolactone 21.97
    1-methoxy-2-propanol 2.33
    pyridine 16.63
    3-pentanone 3.74
    furfural 26.39
    n-dodecane 0.05
    diethylene glycol 3.56
    diisopropyl ether 0.62
    tert-amyl alcohol 0.68
    acetylacetone 9.08
    n-hexadecane 0.06
    acetophenone 8.37
    methyl propionate 4.15
    isopentyl acetate 5.16
    trichloroethylene 50.73
    n-nonanol 0.44
    cyclohexanol 0.44
    benzyl alcohol 2.57
    2-ethylhexanol 0.95
    isooctanol 0.54
    dipropyl ether 2.16
    1,2-dichlorobenzene 8.76
    ethyl lactate 1.79
    propylene carbonate 7.21
    n-methylformamide 3.76
    2-pentanol 0.25
    n-pentane 0.04
    1-propoxy-2-propanol 3.25
    1-methoxy-2-propyl acetate 9.78
    2-(2-methoxypropoxy) propanol 6.17
    mesitylene 1.4
    ε-caprolactone 7.43
    p-cymene 2.27
    epichlorohydrin 39.27
    1,1,1-trichloroethane 6.85
    2-aminoethanol 0.38
    morpholine-4-carbaldehyde 25.23
    sulfolane 50.05
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 8.57
    n-hexyl acetate 3.3
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 5.27
    sec-butyl acetate 2.32
    tert-butyl acetate 4.48
    decalin 0.24
    glycerin 0.59
    diglyme 18.78
    acrylic acid 1.68
    isopropyl myristate 1.6
    n-butyric acid 1.03
    acetyl acetate 3.51
    di(2-ethylhexyl) phthalate 2.5
    ethyl propionate 3.38
    nitromethane 10.21
    1,2-diethoxyethane 5.94
    benzonitrile 4.68
    trioctyl phosphate 1.12
    1-bromopropane 3.38
    gamma-valerolactone 21.34
    n-decanol 0.34
    triethyl phosphate 4.09
    4-methyl-2-pentanol 0.3
    propionitrile 1.34
    vinylene carbonate 6.29
    1,1,2-trichlorotrifluoroethane 16.43
    DMS 10.2
    cumene 1.73
    2-octanol 0.35
    2-hexanone 3.06
    octyl acetate 1.85
    limonene 2.41
    1,2-dimethoxyethane 7.9
    ethyl orthosilicate 3.35
    tributyl phosphate 1.92
    diacetone alcohol 4.38
    N,N-dimethylaniline 5.46
    acrylonitrile 3.7
    aniline 3.3
    1,3-propanediol 0.51
    bromobenzene 8.8
    dibromomethane 9.17
    1,1,2,2-tetrachloroethane 24.27
    2-methyl-cyclohexyl acetate 4.89
    tetrabutyl urea 3.64
    diisobutyl methanol 0.82
    2-phenylethanol 4.13
    styrene 2.86
    dioctyl adipate 3.49
    dimethyl sulfate 18.27
    ethyl butyrate 4.07
    methyl lactate 2.6
    butyl lactate 2.61
    diethyl carbonate 3.34
    propanediol butyl ether 1.64
    triethyl orthoformate 3.54
    p-tert-butyltoluene 2.02
    methyl 4-tert-butylbenzoate 7.88
    morpholine 6.34
    tert-butylamine 0.28
    n-dodecanol 0.27
    dimethoxymethane 6.7
    ethylene carbonate 3.32
    cyrene 6.51
    2-ethoxyethyl acetate 7.94
    2-ethylhexyl acetate 4.72
    1,2,4-trichlorobenzene 14.19
    4-methylpyridine 10.74
    dibutyl ether 1.33
    2,6-dimethyl-4-heptanol 0.82
    DEF 6.91
    dimethyl isosorbide 21.53
    tetrachloroethylene 13.04
    eugenol 7.49
    triacetin 7.26
    span 80 3.19
    1,4-butanediol 0.23
    1,1-dichloroethane 4.83
    2-methyl-1-pentanol 0.54
    methyl formate 3.23
    2-methyl-1-butanol 0.35
    n-decane 0.07
    butyronitrile 0.85
    3,7-dimethyl-1-octanol 0.69
    1-chlorooctane 0.57
    1-chlorotetradecane 0.26
    n-nonane 0.06
    undecane 0.06
    tert-butylcyclohexane 0.22
    cyclooctane 0.05
    cyclopentanol 0.83
    tetrahydropyran 2.99
    tert-amyl methyl ether 2.01
    2,5,8-trioxanonane 12.65
    1-hexene 0.45
    2-isopropoxyethanol 1.53
    2,2,2-trifluoroethanol 1.03
    methyl butyrate 3.47

    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