2-Phenylbenzothiazole

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  • Identifiers

    CAS number
    883-93-2

    Molecular formula
    C13H9NS

    SMILES
    C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 60.43%
    Burnt 59.33%
    Meaty 46.04%
    Earthy 45.99%
    Mushroom 41.09%
    Pungent 40.92%
    Coffee 36.8%
    Vegetable 34.93%
    Floral 34.69%
    Roasted 34.32%

    Scent© AI

  • Properties

    XLogP3-AA
    4.3

    Molecular weight
    211.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    360°C

    Flash point est.
    155.55 ˚C

  • Synonyms

    • 2-Phenylbenzothiazole
    • 883-93-2
    • 2-Phenylbenzo[d]thiazole
    • 2-Phenyl-1,3-benzothiazole
    • BENZOTHIAZOLE, 2-PHENYL-
    • 2-phenylbenzthiazole
    • NSC 1854
    • NSC 2034
    • EINECS 212-935-3
    • FO573G4BGT
    • BRN 0141340
    • AI3-00636
    • NSC-1854
    • NSC-2034
    • MFCD00005777
    • DTXSID80236946
    • 4-27-00-01385 (Beilstein Handbook Reference)
    • WLN: T56 BN DSJ CR
    • UNII-FO573G4BGT
    • 2-PHENYL BENZOTHIAZOLE
    • phenyl-benzothiazole
    • 2-phenylbenzothiazol
    • Benzothiazole, 2phenyl
    • 2-PBT
    • SCHEMBL94005
    • 2-Phenylbenzothiazole, 97%
    • IFLab1_004405
    • 2-Phenyl-1,3-benzothiazole #
    • CHEMBL2272273
    • DTXCID10159437
    • NSC1854
    • NSC2034
    • HMS1424I05
    • AC1645
    • NSC817068
    • STK360257
    • AKOS000454336
    • AKOS000470728
    • CCG-103648
    • NSC-817068
    • IDI1_010160
    • NCGC00335906-01
    • AC-29863
    • CS-11906
    • SY032902
    • DB-057064
    • CS-0095852
    • NS00039263
    • P1130
    • AB00627448-04
    • 10.14272/XBHOUXSGHYZCNH-UHFFFAOYSA-N.1
    • SR-01000395348
    • doi:10.14272/XBHOUXSGHYZCNH-UHFFFAOYSA-N.1
    • SR-01000395348-1
    • Q27278099
    • Z50128948
    • 212-935-3
    • InChI=1/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.66
    methanol 8.22
    isopropanol 9.01
    water 0.0
    ethyl acetate 49.88
    n-propanol 14.76
    acetone 68.36
    n-butanol 17.09
    acetonitrile 13.12
    DMF 159.16
    toluene 52.45
    isobutanol 11.67
    1,4-dioxane 107.08
    methyl acetate 51.57
    THF 261.14
    2-butanone 84.05
    n-pentanol 19.32
    sec-butanol 15.04
    n-hexane 2.52
    ethylene glycol 2.68
    NMP 106.74
    cyclohexane 3.86
    DMSO 63.94
    n-butyl acetate 54.15
    n-octanol 21.62
    chloroform 111.65
    n-propyl acetate 46.93
    acetic acid 17.92
    dichloromethane 124.21
    cyclohexanone 115.28
    propylene glycol 6.02
    isopropyl acetate 35.54
    DMAc 166.08
    2-ethoxyethanol 38.44
    isopentanol 18.94
    n-heptane 4.48
    ethyl formate 29.16
    1,2-dichloroethane 92.89
    n-hexanol 24.21
    2-methoxyethanol 47.07
    isobutyl acetate 41.38
    tetrachloromethane 5.64
    n-pentyl acetate 45.48
    transcutol 234.62
    n-heptanol 17.7
    ethylbenzene 39.82
    MIBK 47.36
    2-propoxyethanol 48.92
    tert-butanol 12.28
    MTBE 26.47
    2-butoxyethanol 36.26
    propionic acid 16.43
    o-xylene 24.67
    formic acid 3.09
    diethyl ether 36.51
    m-xylene 26.35
    p-xylene 38.12
    chlorobenzene 51.81
    dimethyl carbonate 31.49
    n-octane 3.28
    formamide 9.94
    cyclopentanone 165.2
    2-pentanone 67.16
    anisole 87.85
    cyclopentyl methyl ether 65.36
    gamma-butyrolactone 133.0
    1-methoxy-2-propanol 38.22
    pyridine 158.04
    3-pentanone 54.04
    furfural 120.62
    n-dodecane 3.58
    diethylene glycol 26.88
    diisopropyl ether 12.38
    tert-amyl alcohol 18.09
    acetylacetone 83.0
    n-hexadecane 4.18
    acetophenone 81.0
    methyl propionate 47.38
    isopentyl acetate 56.41
    trichloroethylene 213.9
    n-nonanol 24.1
    cyclohexanol 18.99
    benzyl alcohol 48.66
    2-ethylhexanol 25.27
    isooctanol 19.04
    dipropyl ether 35.46
    1,2-dichlorobenzene 50.47
    ethyl lactate 23.32
    propylene carbonate 71.66
    n-methylformamide 26.78
    2-pentanol 13.22
    n-pentane 1.66
    1-propoxy-2-propanol 38.34
    1-methoxy-2-propyl acetate 61.98
    2-(2-methoxypropoxy) propanol 64.06
    mesitylene 14.31
    ε-caprolactone 96.64
    p-cymene 22.78
    epichlorohydrin 182.77
    1,1,1-trichloroethane 43.21
    2-aminoethanol 7.42
    morpholine-4-carbaldehyde 124.92
    sulfolane 117.58
    2,2,4-trimethylpentane 2.44
    2-methyltetrahydrofuran 106.52
    n-hexyl acetate 61.04
    isooctane 1.63
    2-(2-butoxyethoxy)ethanol 81.85
    sec-butyl acetate 41.22
    tert-butyl acetate 42.76
    decalin 6.1
    glycerin 9.95
    diglyme 156.32
    acrylic acid 17.37
    isopropyl myristate 33.68
    n-butyric acid 28.62
    acetyl acetate 32.75
    di(2-ethylhexyl) phthalate 32.94
    ethyl propionate 46.51
    nitromethane 46.23
    1,2-diethoxyethane 88.49
    benzonitrile 50.99
    trioctyl phosphate 20.92
    1-bromopropane 41.75
    gamma-valerolactone 180.56
    n-decanol 19.66
    triethyl phosphate 26.12
    4-methyl-2-pentanol 13.04
    propionitrile 19.62
    vinylene carbonate 65.26
    1,1,2-trichlorotrifluoroethane 71.2
    DMS 59.32
    cumene 25.63
    2-octanol 16.39
    2-hexanone 62.53
    octyl acetate 38.04
    limonene 27.11
    1,2-dimethoxyethane 120.03
    ethyl orthosilicate 25.23
    tributyl phosphate 26.96
    diacetone alcohol 49.08
    N,N-dimethylaniline 54.34
    acrylonitrile 30.06
    aniline 41.19
    1,3-propanediol 12.69
    bromobenzene 60.12
    dibromomethane 70.76
    1,1,2,2-tetrachloroethane 131.1
    2-methyl-cyclohexyl acetate 49.51
    tetrabutyl urea 43.12
    diisobutyl methanol 18.48
    2-phenylethanol 49.15
    styrene 50.84
    dioctyl adipate 51.9
    dimethyl sulfate 44.45
    ethyl butyrate 50.73
    methyl lactate 24.47
    butyl lactate 35.51
    diethyl carbonate 34.9
    propanediol butyl ether 35.05
    triethyl orthoformate 37.12
    p-tert-butyltoluene 20.89
    methyl 4-tert-butylbenzoate 54.36
    morpholine 99.94
    tert-butylamine 7.58
    n-dodecanol 16.75
    dimethoxymethane 93.71
    ethylene carbonate 44.82
    cyrene 61.0
    2-ethoxyethyl acetate 73.81
    2-ethylhexyl acetate 48.91
    1,2,4-trichlorobenzene 63.51
    4-methylpyridine 111.54
    dibutyl ether 46.51
    2,6-dimethyl-4-heptanol 18.48
    DEF 75.99
    dimethyl isosorbide 110.84
    tetrachloroethylene 68.79
    eugenol 63.87
    triacetin 59.34
    span 80 49.99
    1,4-butanediol 7.38
    1,1-dichloroethane 44.95
    2-methyl-1-pentanol 24.9
    methyl formate 26.31
    2-methyl-1-butanol 18.22
    n-decane 5.24
    butyronitrile 24.32
    3,7-dimethyl-1-octanol 27.6
    1-chlorooctane 23.1
    1-chlorotetradecane 12.3
    n-nonane 4.3
    undecane 4.17
    tert-butylcyclohexane 5.24
    cyclooctane 1.8
    cyclopentanol 22.46
    tetrahydropyran 91.12
    tert-amyl methyl ether 32.27
    2,5,8-trioxanonane 115.87
    1-hexene 18.28
    2-isopropoxyethanol 32.81
    2,2,2-trifluoroethanol 6.2
    methyl butyrate 60.08

    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