Phenyl isocyanate

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  • Identifiers

    CAS number
    103-71-9

    Molecular formula
    C7H5NO

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

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Spicy 48.73%
    Pungent 47.92%
    Almond 45.02%
    Bitter 41.35%
    Sweet 39.77%
    Nutty 37.48%
    Cinnamon 36.47%
    Cherry 35.02%
    Radish 33.28%
    Green 32.17%

     

    Flavor
    Bitter 57.7%
    Horseradish 35.12%
    Cinnamon 33.45%
    Sweet 29.95%
    Balsam 28.13%
    Oily 27.85%
    Honey 26.42%
    Cherry 25.13%
    Almond 25.12%
    Watercress 24.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.45 (neutral)

    Molecular weight
    119.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • Freezing point: -30 °C
    • -30 °C
    • -22 °F

    Boiling point

    • 158-168 °C
    • BP: 55 °C at 13 mm Hg
    • 325.4 °F

    Flash point

    • 61.38 ˚C est.
    • 132 °F (55.5 °C) (Open Cup)
    • 51 °C c.c.
    • 132 °F (open cup)

    Solubility expt.

    • Decomposes in water, alcohol; very soluble in ether
    • Solubility in water: reaction

  • Synonyms

    • PHENYL ISOCYANATE
    • Isocyanatobenzene
    • 103-71-9
    • Benzene, isocyanato-
    • Phenylcarbimide
    • phenylisocyanate
    • Carbanil
    • Phenyl carbonimide
    • Fenylisokyanat
    • PhNCO
    • Isocyanic acid, phenyl ester
    • Mondur P
    • isocyanato-benzene
    • Karbanil
    • Additive ti
    • HSDB 5356
    • UNII-196GO6BSOH
    • EINECS 203-137-6
    • NSC 74454
    • UN2487
    • CHEBI:53806
    • AI3-28250
    • BENZENE,ISOCYANATE
    • NSC-74454
    • 196GO6BSOH
    • PHENYL ISOCYANATE [MI]
    • DTXSID5051521
    • PHENYL ISOCYANATE [HSDB]
    • EC 203-137-6
    • UN 2487
    • Karbanil [Czech]
    • Fenylisokyanat [Czech]
    • Isocyanic Acid Phenyl Ester
    • phenyl isocynate
    • phenyl-isocyanate
    • isocyanato benzene
    • Carba0
    • 1-isocyanatobenzene
    • 4-isocyanatobenzene
    • benzene, isocyanato
    • phenyl isocyanate, 14C-labeled cpd
    • Phenyl isocyanic acid
    • Isocyanate, phenyl ester
    • WLN: OCNR
    • Epitope ID:117716
    • SCHEMBL5925
    • Phenyl isocyanate, >=98%
    • Phenyl ester of isocyanic acid
    • DTXCID1030070
    • 1,2-Diacylglycerol-LD-PI-pool
    • NSC74454
    • Phenyl isocyanate, p.a., 99.5%
    • BBL013184
    • STL163963
    • AKOS000119300
    • Phenyl isocyanate [UN2487] [Poison]
    • DB-013866
    • I0131
    • NS00010655
    • EN300-21290
    • Phenyl isocyanate, technical, >=98.0% (GC)
    • A800789
    • Q408413
    • Phenyl isocyanate, for HPLC derivatization, >=99.0% (GC)

  • Applications

    Phenyl isocyanate (CAS 103-71-9) is primarily used as a reactive intermediate in polymer manufacture, notably for polyurethane and polyurea resins that incorporate urethane linkages. It serves as a building block for polyurethane prepolymers employed in coatings, adhesives and sealants, as well as in rigid and flexible foams. It is also used to prepare specialty polymers and high-performance coatings with an aromatic backbone. In addition, it may function as a precursor in other organic syntheses, including pharmaceutical and fine-chemical intermediates under appropriate safety and regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 320.85
    methanol 308.88
    isopropanol 214.23
    water 0.31
    ethyl acetate 567.89
    n-propanol 227.57
    acetone 1126.0
    n-butanol 186.03
    acetonitrile 682.39
    DMF 2641.09
    toluene 148.55
    isobutanol 159.04
    1,4-dioxane 500.9
    methyl acetate 621.86
    THF 1086.17
    2-butanone 805.1
    n-pentanol 114.3
    sec-butanol 188.47
    n-hexane 13.03
    ethylene glycol 94.32
    NMP 1605.39
    cyclohexane 21.92
    DMSO 2603.02
    n-butyl acetate 223.72
    n-octanol 86.72
    chloroform 652.09
    n-propyl acetate 218.41
    acetic acid 408.47
    dichloromethane 1031.09
    cyclohexanone 695.43
    propylene glycol 114.09
    isopropyl acetate 250.54
    DMAc 1085.18
    2-ethoxyethanol 216.89
    isopentanol 154.86
    n-heptane 14.45
    ethyl formate 300.72
    1,2-dichloroethane 867.87
    n-hexanol 121.59
    2-methoxyethanol 569.3
    isobutyl acetate 107.6
    tetrachloromethane 45.15
    n-pentyl acetate 140.44
    transcutol 1224.35
    n-heptanol 62.64
    ethylbenzene 75.63
    MIBK 244.4
    2-propoxyethanol 272.64
    tert-butanol 204.04
    MTBE 195.12
    2-butoxyethanol 160.23
    propionic acid 317.62
    o-xylene 83.65
    formic acid 137.93
    diethyl ether 290.32
    m-xylene 87.9
    p-xylene 80.5
    chlorobenzene 303.11
    dimethyl carbonate 347.72
    n-octane 6.68
    formamide 476.88
    cyclopentanone 1233.4
    2-pentanone 574.81
    anisole 238.71
    cyclopentyl methyl ether 353.24
    gamma-butyrolactone 1281.69
    1-methoxy-2-propanol 419.97
    pyridine 844.51
    3-pentanone 421.62
    furfural 928.19
    n-dodecane 7.71
    diethylene glycol 230.46
    diisopropyl ether 66.72
    tert-amyl alcohol 167.8
    acetylacetone 676.64
    n-hexadecane 8.93
    acetophenone 246.62
    methyl propionate 604.38
    isopentyl acetate 175.22
    trichloroethylene 1554.74
    n-nonanol 75.13
    cyclohexanol 164.13
    benzyl alcohol 159.79
    2-ethylhexanol 74.97
    isooctanol 53.41
    dipropyl ether 112.54
    1,2-dichlorobenzene 282.26
    ethyl lactate 114.9
    propylene carbonate 539.02
    n-methylformamide 863.88
    2-pentanol 129.34
    n-pentane 14.38
    1-propoxy-2-propanol 192.69
    1-methoxy-2-propyl acetate 264.21
    2-(2-methoxypropoxy) propanol 200.8
    mesitylene 50.3
    ε-caprolactone 508.29
    p-cymene 45.32
    epichlorohydrin 1442.77
    1,1,1-trichloroethane 400.71
    2-aminoethanol 154.05
    morpholine-4-carbaldehyde 904.17
    sulfolane 1570.7
    2,2,4-trimethylpentane 8.9
    2-methyltetrahydrofuran 596.99
    n-hexyl acetate 230.73
    isooctane 7.78
    2-(2-butoxyethoxy)ethanol 300.16
    sec-butyl acetate 131.46
    tert-butyl acetate 249.18
    decalin 16.08
    glycerin 149.24
    diglyme 620.17
    acrylic acid 343.42
    isopropyl myristate 80.52
    n-butyric acid 333.92
    acetyl acetate 313.21
    di(2-ethylhexyl) phthalate 75.92
    ethyl propionate 246.38
    nitromethane 1357.92
    1,2-diethoxyethane 237.43
    benzonitrile 256.57
    trioctyl phosphate 60.07
    1-bromopropane 316.79
    gamma-valerolactone 1075.72
    n-decanol 57.46
    triethyl phosphate 78.74
    4-methyl-2-pentanol 68.55
    propionitrile 370.64
    vinylene carbonate 459.46
    1,1,2-trichlorotrifluoroethane 598.15
    DMS 298.16
    cumene 46.45
    2-octanol 50.89
    2-hexanone 248.2
    octyl acetate 114.37
    limonene 72.88
    1,2-dimethoxyethane 438.82
    ethyl orthosilicate 65.47
    tributyl phosphate 77.95
    diacetone alcohol 332.31
    N,N-dimethylaniline 142.94
    acrylonitrile 627.99
    aniline 233.93
    1,3-propanediol 209.01
    bromobenzene 318.9
    dibromomethane 532.9
    1,1,2,2-tetrachloroethane 982.76
    2-methyl-cyclohexyl acetate 115.14
    tetrabutyl urea 118.25
    diisobutyl methanol 53.31
    2-phenylethanol 144.75
    styrene 111.06
    dioctyl adipate 130.19
    dimethyl sulfate 615.62
    ethyl butyrate 159.47
    methyl lactate 262.55
    butyl lactate 120.52
    diethyl carbonate 113.86
    propanediol butyl ether 191.7
    triethyl orthoformate 94.13
    p-tert-butyltoluene 43.08
    methyl 4-tert-butylbenzoate 177.3
    morpholine 681.11
    tert-butylamine 99.29
    n-dodecanol 44.37
    dimethoxymethane 835.48
    ethylene carbonate 338.56
    cyrene 175.87
    2-ethoxyethyl acetate 245.9
    2-ethylhexyl acetate 126.69
    1,2,4-trichlorobenzene 338.49
    4-methylpyridine 611.17
    dibutyl ether 110.9
    2,6-dimethyl-4-heptanol 53.31
    DEF 635.49
    dimethyl isosorbide 331.99
    tetrachloroethylene 448.85
    eugenol 180.47
    triacetin 236.82
    span 80 161.14
    1,4-butanediol 70.44
    1,1-dichloroethane 569.93
    2-methyl-1-pentanol 99.65
    methyl formate 653.06
    2-methyl-1-butanol 144.74
    n-decane 11.01
    butyronitrile 304.86
    3,7-dimethyl-1-octanol 87.48
    1-chlorooctane 60.72
    1-chlorotetradecane 26.99
    n-nonane 10.21
    undecane 9.2
    tert-butylcyclohexane 13.77
    cyclooctane 7.54
    cyclopentanol 266.74
    tetrahydropyran 461.98
    tert-amyl methyl ether 155.92
    2,5,8-trioxanonane 388.12
    1-hexene 66.04
    2-isopropoxyethanol 137.35
    2,2,2-trifluoroethanol 147.6
    methyl butyrate 326.37

    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