1-Naphthylisothiocyanate

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  • Identifiers

    CAS number
    551-06-4

    Molecular formula
    C11H7NS

    SMILES
    C1=CC=C2C(=C1)C=CC=C2N=C=S

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 65.07%
    Sulfurous 49.41%
    Radish 49.29%
    Spicy 39.0%
    Vegetable 34.92%
    Garlic 34.45%
    Burnt 34.12%
    Bitter 30.88%
    Oily 29.8%
    Almond 27.95%

     

    Flavor
    Bitter 63.14%
    Horseradish 26.96%
    Nitrile 24.95%
    Very strong 22.98%
    Moth ball 22.65%
    Gooseberry 22.58%
    Naphthelene 22.48%
    Indole 22.04%
    Honey 22.04%
    Tar 22.01%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.32 (neutral)

    Molecular weight
    185.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    340°C

    Melting point expt.

    • 136 °F (NTP, 1992)

    Flash point

    • 162.64 ˚C est.

    Solubility expt.

    • less than 1 mg/mL at 68 °F (NTP, 1992)

  • Synonyms

    • 1-Naphthyl isothiocyanate
    • 551-06-4
    • 1-Naphthylisothiocyanate
    • 1-ISOTHIOCYANATONAPHTHALENE
    • ANIT
    • Kesscocide
    • alpha-Naphthyl isothiocyanate
    • Naphthalene, 1-isothiocyanato-
    • Isothiocyanatonaphthalene
    • 1-Naftylisothiokyanat
    • Naphthalene, isothiocyanato-
    • Isothiocyanic acid, 1-naphthyl ester
    • alpha-Naphthysothiocyanate
    • NSC 89741
    • 1-Naftylisothiokyanat [Czech]
    • CCRIS 4678
    • CHEBI:35455
    • alpha-Naphthylisothiocyanate
    • EINECS 208-990-8
    • BRN 0637868
    • 29962-76-3
    • AI3-28260
    • HG44814A3V
    • alpha-naphylisothiocyanate
    • EINECS 249-976-1
    • NSC-89741
    • 1-Isothiocyanatenaphthalene
    • .alpha.-Naphthysothiocyanate
    • .alpha.-Naphthyl isothiocyanate
    • ANI
    • DTXSID8025703
    • 4-12-00-03094 (Beilstein Handbook Reference)
    • NAPHTHYL ISOTHIOCYANATE, 1-
    • 1-NAPHTHYLISOTHIOCYANATE [MI]
    • Isothiocyanic Acid 1-Naphthyl Ester
    • 1-Isothiocyanate-naphthalene
    • 1 Naphthylisothiocyanate
    • MFCD00003882
    • alpha Naphthylisothiocyanate
    • UNII-HG44814A3V
    • 1Naftylisothiokyanat
    • 1-naphtylisothiocyanate
    • a-naphthylisothiocyanate
    • 1Naphthyl isothiocyanate
    • alphaNaphthyl mustard oil
    • 1Isothiocyanatenaphthalene
    • 1Isothiocyanatonaphthalene
    • alphanaphthylisothiocyanate
    • (1-naphthyl)isothiocyanate
    • |A-Naphthyl isothiocyanate
    • Naphthalene, isothiocyanato
    • alphaNaphthyl isothiocyanate
    • 1-naphthalenylisothiocyanate
    • WLN: L66J BNCS
    • 1-isothiocyanato-naphthalene
    • 1-Naphthalene isothiocyanate
    • Naphthalene, 1isothiocyanato
    • .alpha.-Naphthylisothiocyanate
    • SCHEMBL419795
    • DTXCID105703
    • CHEMBL1381098
    • 1-Naphthyl isothiocyanate, 95%
    • ALPHA-NAPHTHYL MUSTARD OIL
    • 1Naphthyl ester isothiocyanic acid
    • Isothiocyanic acid, 1naphthyl ester
    • NSC89741
    • Tox21_200329
    • BBL012567
    • BDBM50237618
    • STK300021
    • AKOS000212299
    • FN09063
    • NCGC00091213-01
    • NCGC00091213-02
    • NCGC00091213-03
    • NCGC00257883-01
    • BP-11139
    • CAS-551-06-4
    • PD074994
    • VS-03391
    • 1-NAPHTHYL ESTER ISOTHIOCYANIC ACID
    • DB-019293
    • I0190
    • NS00033239
    • EN300-18199
    • D91098
    • A830490
    • Q4545797
    • Z57358335
    • 1-Naphthyl isothiocyanate, for HPLC derivatization, >=98.5% (HPLC and GC)
    • 208-990-8

  • Applications

    1-Naphthylisothiocyanate (CAS 551-06-4) is commonly used as an intermediate in organic synthesis to prepare aryl thiourea derivatives, supporting the production of compounds for pharmaceuticals, agrochemicals, and polymer-related materials; it can also serve as a reagent that reacts with amines to form thiourea linkages in synthetic and polymer chemistry; as a precursor for dyes and pigments, it may contribute to coatings, inks, and plastics; in addition, it can be used as an analytical reagent for amine labeling or detection in chemical analysis, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.59
    methanol 3.52
    isopropanol 2.9
    water 0.01
    ethyl acetate 30.54
    n-propanol 5.13
    acetone 41.33
    n-butanol 4.73
    acetonitrile 13.24
    DMF 76.23
    toluene 42.71
    isobutanol 3.6
    1,4-dioxane 96.82
    methyl acetate 35.85
    THF 128.68
    2-butanone 36.73
    n-pentanol 5.77
    sec-butanol 4.0
    n-hexane 1.92
    ethylene glycol 1.65
    NMP 89.28
    cyclohexane 3.7
    DMSO 53.38
    n-butyl acetate 34.01
    n-octanol 3.79
    chloroform 125.64
    n-propyl acetate 29.31
    acetic acid 17.43
    dichloromethane 138.75
    cyclohexanone 64.73
    propylene glycol 1.53
    isopropyl acetate 23.0
    DMAc 72.75
    2-ethoxyethanol 16.15
    isopentanol 5.93
    n-heptane 2.24
    ethyl formate 18.44
    1,2-dichloroethane 109.98
    n-hexanol 8.2
    2-methoxyethanol 19.69
    isobutyl acetate 23.66
    tetrachloromethane 11.78
    n-pentyl acetate 20.87
    transcutol 94.12
    n-heptanol 5.49
    ethylbenzene 24.91
    MIBK 20.95
    2-propoxyethanol 23.44
    tert-butanol 5.66
    MTBE 15.39
    2-butoxyethanol 16.17
    propionic acid 10.46
    o-xylene 22.01
    formic acid 4.17
    diethyl ether 20.23
    m-xylene 21.16
    p-xylene 27.48
    chlorobenzene 54.4
    dimethyl carbonate 34.25
    n-octane 0.96
    formamide 12.26
    cyclopentanone 96.42
    2-pentanone 25.87
    anisole 63.31
    cyclopentyl methyl ether 35.41
    gamma-butyrolactone 101.01
    1-methoxy-2-propanol 13.55
    pyridine 123.4
    3-pentanone 27.31
    furfural 127.57
    n-dodecane 0.78
    diethylene glycol 15.45
    diisopropyl ether 7.64
    tert-amyl alcohol 6.58
    acetylacetone 65.55
    n-hexadecane 0.95
    acetophenone 53.76
    methyl propionate 28.2
    isopentyl acetate 35.17
    trichloroethylene 274.2
    n-nonanol 4.44
    cyclohexanol 7.23
    benzyl alcohol 24.91
    2-ethylhexanol 9.03
    isooctanol 5.75
    dipropyl ether 19.0
    1,2-dichlorobenzene 57.48
    ethyl lactate 12.22
    propylene carbonate 52.67
    n-methylformamide 19.06
    2-pentanol 3.68
    n-pentane 1.19
    1-propoxy-2-propanol 16.74
    1-methoxy-2-propyl acetate 41.91
    2-(2-methoxypropoxy) propanol 24.41
    mesitylene 13.34
    ε-caprolactone 53.01
    p-cymene 14.1
    epichlorohydrin 167.26
    1,1,1-trichloroethane 69.49
    2-aminoethanol 3.27
    morpholine-4-carbaldehyde 93.43
    sulfolane 106.54
    2,2,4-trimethylpentane 1.41
    2-methyltetrahydrofuran 61.57
    n-hexyl acetate 22.58
    isooctane 1.09
    2-(2-butoxyethoxy)ethanol 27.42
    sec-butyl acetate 23.21
    tert-butyl acetate 32.7
    decalin 3.93
    glycerin 4.36
    diglyme 88.2
    acrylic acid 15.83
    isopropyl myristate 12.45
    n-butyric acid 14.25
    acetyl acetate 41.15
    di(2-ethylhexyl) phthalate 14.97
    ethyl propionate 27.75
    nitromethane 61.47
    1,2-diethoxyethane 41.7
    benzonitrile 38.35
    trioctyl phosphate 8.14
    1-bromopropane 31.71
    gamma-valerolactone 122.37
    n-decanol 3.62
    triethyl phosphate 22.48
    4-methyl-2-pentanol 4.33
    propionitrile 12.49
    vinylene carbonate 59.98
    1,1,2-trichlorotrifluoroethane 78.84
    DMS 47.91
    cumene 15.01
    2-octanol 3.71
    2-hexanone 29.32
    octyl acetate 13.26
    limonene 15.97
    1,2-dimethoxyethane 65.67
    ethyl orthosilicate 21.17
    tributyl phosphate 11.56
    diacetone alcohol 24.94
    N,N-dimethylaniline 35.37
    acrylonitrile 24.09
    aniline 29.92
    1,3-propanediol 5.24
    bromobenzene 71.14
    dibromomethane 73.54
    1,1,2,2-tetrachloroethane 157.26
    2-methyl-cyclohexyl acetate 32.78
    tetrabutyl urea 17.02
    diisobutyl methanol 7.82
    2-phenylethanol 26.78
    styrene 34.64
    dioctyl adipate 22.09
    dimethyl sulfate 56.43
    ethyl butyrate 31.64
    methyl lactate 12.83
    butyl lactate 14.75
    diethyl carbonate 27.08
    propanediol butyl ether 10.32
    triethyl orthoformate 26.92
    p-tert-butyltoluene 13.99
    methyl 4-tert-butylbenzoate 31.96
    morpholine 67.77
    tert-butylamine 4.15
    n-dodecanol 3.14
    dimethoxymethane 51.58
    ethylene carbonate 39.44
    cyrene 33.42
    2-ethoxyethyl acetate 38.72
    2-ethylhexyl acetate 31.73
    1,2,4-trichlorobenzene 81.86
    4-methylpyridine 78.3
    dibutyl ether 12.53
    2,6-dimethyl-4-heptanol 7.82
    DEF 37.84
    dimethyl isosorbide 65.57
    tetrachloroethylene 98.44
    eugenol 33.87
    triacetin 36.39
    span 80 17.47
    1,4-butanediol 2.58
    1,1-dichloroethane 48.27
    2-methyl-1-pentanol 8.31
    methyl formate 23.5
    2-methyl-1-butanol 5.42
    n-decane 1.12
    butyronitrile 10.83
    3,7-dimethyl-1-octanol 6.09
    1-chlorooctane 5.89
    1-chlorotetradecane 3.23
    n-nonane 0.94
    undecane 0.91
    tert-butylcyclohexane 3.44
    cyclooctane 1.75
    cyclopentanol 9.49
    tetrahydropyran 52.94
    tert-amyl methyl ether 15.46
    2,5,8-trioxanonane 58.33
    1-hexene 8.0
    2-isopropoxyethanol 13.73
    2,2,2-trifluoroethanol 10.04
    methyl butyrate 33.86

    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