Phenyl Isothiocyanate

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  • Identifiers

    CAS number
    103-72-0

    Molecular formula
    C7H5NS

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

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Pungent 75.84%
    Radish 63.89%
    Sulfurous 57.22%
    Vegetable 41.15%
    Garlic 40.58%
    Spicy 40.57%
    Alliaceous 34.99%
    Green 31.57%
    Oily 31.01%
    Burnt 30.64%

     

    Flavor
    Bitter 56.24%
    Horseradish 45.32%
    Pungent 33.45%
    Oily 30.85%
    Watercress 27.26%
    Cinnamon 24.48%
    Sulfur 24.22%
    Gooseberry 24.03%
    Nitrile 23.64%
    Mustard 23.07%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.09 (neutral)

    Molecular weight
    135.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    224°C

    Flash point

    • 94.38 ˚C est.

  • Synonyms

    • Isothiocyanatobenzene
    • PHENYL ISOTHIOCYANATE
    • 103-72-0
    • Phenylisothiocyanate
    • Thiocarbanil
    • Benzene, isothiocyanato-
    • PITC
    • Benzene-1-isothiocyanate
    • Phenylsenfoel
    • Isothiocyanic acid phenyl ester
    • Phenyl thioisocyanate
    • Isothiocyanato-benzene
    • Fenylisothiokyanat
    • Isothiocyanic acid, phenyl ester
    • USAF M-4
    • NSC 5583
    • CCRIS 3144
    • CHEBI:85103
    • EINECS 203-138-1
    • UNII-0D58F84LSU
    • BRN 0471392
    • 0D58F84LSU
    • DTXSID0021129
    • AI3-09310
    • NSC-5583
    • DTXCID501129
    • 4-12-00-00867 (Beilstein Handbook Reference)
    • Phenylsenfoel [German]
    • Fenylisothiokyanat [Czech]
    • MFCD00004798
    • phenyisothiocyanate
    • phenylisothiocynate
    • Isothiocynatobenzene
    • phenyl isothiocynate
    • AKOS BBS-00004438
    • isothiocynato benzene
    • phenyl-isothiocyanate
    • phenyl isothio cyanate
    • phenyl isothio-cyanate
    • 1-Isothiocyanatobenzene
    • WLN: SCNR
    • Phenylisothiocyanate1533
    • Phenylisothiocyanate Phenolic
    • SCHEMBL20984
    • CHEMBL309036
    • NSC5583
    • PHENYL ISOTHIOCYANATE [MI]
    • BCP22726
    • CS-B1640
    • Tox21_201128
    • BBL027476
    • BDBM50073665
    • STL281854
    • AKOS000119287
    • FP01158
    • FS-4271
    • NCGC00248931-01
    • NCGC00258680-01
    • CAS-103-72-0
    • Phenyl isothiocyanate, reagent grade, 98%
    • A5513
    • I0191
    • NS00020251
    • EN300-17278
    • D77304
    • A800790
    • Q422311
    • Phenyl isothiocyanate, 99%, for protein sequencing
    • Z56904678
    • F2121-0322
    • InChI=1/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5
    • Phenyl isothiocyanate, for protein sequence analysis, >=99.5% (GC)
    • 203-138-1
    • Phenyl isothiocyanate, Sigma Grade, 8.36 M, suitable for solid phase protein sequencing analysis, >=99% (GC), liquid

  • Applications

    Phenyl Isothiocyanate (CAS 103-72-0) is used as a versatile reagent in chemical manufacturing. In biochemistry, it is a key reagent for Edman degradation, reacting with the N-terminal amino acid to form phenylthiocarbamoyl derivatives that enable peptide sequencing. In analytical chemistry, PITC is employed as a derivatizing agent for amines and amino acids to improve detection in GC and LC analyses. In organic synthesis, it serves as an electrophilic building block to install the isothiocyanate group and to generate thiourea and dithiocarbamate derivatives, which are useful intermediates in pharmaceutical and specialty chemical development. In polymer and materials chemistry, it can act as a reactive precursor to form thiourea linkages in polymers and coatings, contributing to functionalization and crosslinking. Its use is that of an industrial intermediate, and handling should comply with applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 105.78
    methanol 75.35
    isopropanol 75.16
    water 0.05
    ethyl acetate 296.84
    n-propanol 88.68
    acetone 705.93
    n-butanol 86.71
    acetonitrile 319.94
    DMF 743.49
    toluene 265.56
    isobutanol 63.18
    1,4-dioxane 426.39
    methyl acetate 369.06
    THF 739.02
    2-butanone 446.13
    n-pentanol 78.72
    sec-butanol 81.23
    n-hexane 25.43
    ethylene glycol 25.94
    NMP 424.87
    cyclohexane 54.42
    DMSO 942.35
    n-butyl acetate 244.7
    n-octanol 71.99
    chloroform 911.42
    n-propyl acetate 220.68
    acetic acid 221.37
    dichloromethane 991.94
    cyclohexanone 486.05
    propylene glycol 36.23
    isopropyl acetate 145.3
    DMAc 504.54
    2-ethoxyethanol 142.92
    isopentanol 75.8
    n-heptane 28.2
    ethyl formate 188.41
    1,2-dichloroethane 642.8
    n-hexanol 82.54
    2-methoxyethanol 218.62
    isobutyl acetate 119.48
    tetrachloromethane 84.7
    n-pentyl acetate 134.88
    transcutol 846.58
    n-heptanol 48.75
    ethylbenzene 118.49
    MIBK 142.19
    2-propoxyethanol 146.42
    tert-butanol 93.33
    MTBE 150.26
    2-butoxyethanol 102.03
    propionic acid 111.65
    o-xylene 101.63
    formic acid 43.23
    diethyl ether 196.82
    m-xylene 111.48
    p-xylene 136.53
    chlorobenzene 319.8
    dimethyl carbonate 144.1
    n-octane 13.59
    formamide 132.3
    cyclopentanone 688.36
    2-pentanone 287.14
    anisole 270.71
    cyclopentyl methyl ether 241.25
    gamma-butyrolactone 578.75
    1-methoxy-2-propanol 152.82
    pyridine 811.53
    3-pentanone 237.06
    furfural 653.4
    n-dodecane 12.29
    diethylene glycol 106.81
    diisopropyl ether 58.06
    tert-amyl alcohol 86.81
    acetylacetone 410.32
    n-hexadecane 14.19
    acetophenone 245.06
    methyl propionate 234.39
    isopentyl acetate 178.95
    trichloroethylene 1378.22
    n-nonanol 62.62
    cyclohexanol 103.77
    benzyl alcohol 145.72
    2-ethylhexanol 74.09
    isooctanol 44.05
    dipropyl ether 131.78
    1,2-dichlorobenzene 243.98
    ethyl lactate 75.2
    propylene carbonate 274.11
    n-methylformamide 238.65
    2-pentanol 65.61
    n-pentane 20.69
    1-propoxy-2-propanol 129.64
    1-methoxy-2-propyl acetate 181.04
    2-(2-methoxypropoxy) propanol 145.91
    mesitylene 59.34
    ε-caprolactone 308.77
    p-cymene 63.24
    epichlorohydrin 730.13
    1,1,1-trichloroethane 462.76
    2-aminoethanol 48.01
    morpholine-4-carbaldehyde 435.55
    sulfolane 600.5
    2,2,4-trimethylpentane 12.6
    2-methyltetrahydrofuran 403.82
    n-hexyl acetate 188.53
    isooctane 10.03
    2-(2-butoxyethoxy)ethanol 204.34
    sec-butyl acetate 122.22
    tert-butyl acetate 146.69
    decalin 27.3
    glycerin 50.97
    diglyme 468.11
    acrylic acid 130.65
    isopropyl myristate 76.13
    n-butyric acid 152.57
    acetyl acetate 220.76
    di(2-ethylhexyl) phthalate 66.55
    ethyl propionate 168.51
    nitromethane 622.76
    1,2-diethoxyethane 276.07
    benzonitrile 258.75
    trioctyl phosphate 43.78
    1-bromopropane 310.44
    gamma-valerolactone 624.4
    n-decanol 48.55
    triethyl phosphate 76.5
    4-methyl-2-pentanol 41.54
    propionitrile 176.14
    vinylene carbonate 283.87
    1,1,2-trichlorotrifluoroethane 372.85
    DMS 204.94
    cumene 62.26
    2-octanol 44.16
    2-hexanone 236.75
    octyl acetate 92.91
    limonene 86.69
    1,2-dimethoxyethane 411.69
    ethyl orthosilicate 69.87
    tributyl phosphate 61.0
    diacetone alcohol 152.84
    N,N-dimethylaniline 153.12
    acrylonitrile 296.97
    aniline 199.03
    1,3-propanediol 71.92
    bromobenzene 391.87
    dibromomethane 655.47
    1,1,2,2-tetrachloroethane 818.7
    2-methyl-cyclohexyl acetate 120.94
    tetrabutyl urea 91.69
    diisobutyl methanol 48.8
    2-phenylethanol 125.49
    styrene 200.92
    dioctyl adipate 123.41
    dimethyl sulfate 239.07
    ethyl butyrate 173.28
    methyl lactate 92.13
    butyl lactate 97.74
    diethyl carbonate 125.67
    propanediol butyl ether 118.84
    triethyl orthoformate 113.48
    p-tert-butyltoluene 57.88
    methyl 4-tert-butylbenzoate 129.77
    morpholine 430.52
    tert-butylamine 61.73
    n-dodecanol 39.9
    dimethoxymethane 329.08
    ethylene carbonate 189.08
    cyrene 129.52
    2-ethoxyethyl acetate 210.03
    2-ethylhexyl acetate 154.05
    1,2,4-trichlorobenzene 294.38
    4-methylpyridine 563.55
    dibutyl ether 155.05
    2,6-dimethyl-4-heptanol 48.8
    DEF 275.1
    dimethyl isosorbide 232.96
    tetrachloroethylene 443.16
    eugenol 141.76
    triacetin 191.27
    span 80 114.96
    1,4-butanediol 35.15
    1,1-dichloroethane 484.03
    2-methyl-1-pentanol 76.11
    methyl formate 238.48
    2-methyl-1-butanol 71.94
    n-decane 18.91
    butyronitrile 177.63
    3,7-dimethyl-1-octanol 71.48
    1-chlorooctane 77.47
    1-chlorotetradecane 33.6
    n-nonane 18.61
    undecane 14.62
    tert-butylcyclohexane 20.6
    cyclooctane 18.5
    cyclopentanol 121.85
    tetrahydropyran 415.57
    tert-amyl methyl ether 116.24
    2,5,8-trioxanonane 298.73
    1-hexene 94.72
    2-isopropoxyethanol 103.21
    2,2,2-trifluoroethanol 63.71
    methyl butyrate 241.75

    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