Benzothiazole

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    95-16-9

    Molecular formula
    C7H5NS

    SMILES
    C1=CC=C2C(=C1)N=CS2

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1233.0
    • Carbowax: 1950.67

  • Odor profile

    Sulfurous 77.14%
    Meaty 69.62%
    Burnt 67.12%
    Nutty 62.47%
    Coffee 53.23%
    Roasted 52.74%
    Vegetable 50.75%
    Beefy 42.29%
    Alliaceous 39.13%
    Pungent 38.2%

    Scent© AI

    Odor threshold

    • Odor Threshold Low: 0.08 [mmHg]. Odor Threshold High: 0.4 [mmHg]. Odor threshold from CHEMINFO

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.05 (weak acid)

    Molecular weight
    135.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 2 °C

    Boiling point

    • 227-228 °C AT 765 MM HG
    • 231.00 to 233.00 °C. @ 760.00 mm Hg

    Flash point est.
    84.84 ˚C

    Solubility expt.

    • SLIGHTLY SOL IN WATER; SOL IN ALC, CARBON DISULFIDE
    • Very soluble in ether, soluble in acetone, slightly soluble in water.
    • 4.3 mg/mL at 25 °C
    • Very slightly soluble in water; Soluble in acetone, carbon disulfide
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • BENZOTHIAZOLE
    • 95-16-9
    • BENZO[D]THIAZOLE
    • 1,3-Benzothiazole
    • Benzosulfonazole
    • 1-Thia-3-azaindene
    • Vangard BT
    • benzothiazol
    • USAF EK-4812
    • FEMA No. 3256
    • FEMA Number 3256
    • CHEBI:45993
    • CCRIS 7893
    • O-2857
    • HSDB 2796
    • NSC 8040
    • EINECS 202-396-2
    • UNII-G5BW2593EP
    • MFCD00005775
    • BRN 0109468
    • G5BW2593EP
    • DTXSID7024586
    • AI3-05742
    • NSC-8040
    • BENZOTHIAZOLE [MI]
    • BENZOTHIAZOLE [FHFI]
    • BENZOTHIAZOLE [HSDB]
    • DTXCID204586
    • EC 202-396-2
    • 4-27-00-01069 (Beilstein Handbook Reference)
    • BT
    • BENZO(D)THIAZOLE
    • benzthiazole
    • CAS-95-16-9
    • s-benzothiazole
    • 1Thia3azaindene
    • Benzothiazole, 96%
    • 1,3-Benzothiazole #
    • Benzothiazole (Standard)
    • Epitope ID:138946
    • SCHEMBL8430
    • WLN: T56 BN DSJ
    • MLS001050134
    • Benzothiazole, >=96%, FG
    • CHEMBL510309
    • SCHEMBL9304593
    • NSC8040
    • Benzothiazole, analytical standard
    • HY-W012634R
    • MSK14683
    • Tox21_201853
    • Tox21_303232
    • BDBM50444460
    • LT0034
    • STL268890
    • AKOS000120178
    • AC-3297
    • CS-W013350
    • FS-4155
    • HY-W012634
    • NCGC00091399-01
    • NCGC00091399-02
    • NCGC00257070-01
    • NCGC00259402-01
    • 1ST14683
    • BOT
    • SMR001216577
    • MSK14683-1000
    • DB-057562
    • B0092
    • NS00000291
    • O2857
    • Benzothiazole, Vetec(TM) reagent grade, 96%
    • EN300-19148
    • Benzothiazole Solution in Methanol, 1000?g/mL
    • D77749
    • 1ST14683-1000
    • Benzothiazole Solution in Methanol, 1000mug/mL
    • AC-907/25014160
    • Q419096
    • F0001-2268
    • Z104472964
    • 202-396-2

  • Applications

    Benzothiazole (CAS 95-16-9) is a sulfur-nitrogen aromatic heterocycle with extensive applications: it serves as an intermediate for producing thiazole-type rubber vulcanization accelerators that speed up sulfur cross-linking and enhance tensile strength and aging resistance of elastomers; in pharmaceutical and agrochemical research its scaffold is exploited to build antibacterial, antifungal, anticancer and pesticidal actives owing to its versatile binding properties; in dyes and specialty chemicals it is a precursor to fluorescent dyes, optical brighteners, light-stabilizers and metal corrosion inhibitors, and it is also formulated as a mild odorant in fragrances; furthermore, benzothiazole participates in lubricant additives, corrosion inhibitors for oilfield systems, chemical sensors, OLED emissive materials, and acts as an environmental tracer for tire-derived leachates because of its persistence and characteristic fluorescence.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 92.62
    methanol 114.57
    isopropanol 60.0
    water 1.01
    ethyl acetate 63.56
    n-propanol 78.1
    acetone 99.37
    n-butanol 74.5
    acetonitrile 40.68
    DMF 161.06
    toluene 32.88
    isobutanol 56.35
    1,4-dioxane 121.13
    methyl acetate 58.99
    THF 231.37
    2-butanone 79.67
    n-pentanol 76.7
    sec-butanol 57.15
    n-hexane 13.75
    ethylene glycol 30.19
    NMP 129.42
    cyclohexane 12.19
    DMSO 153.52
    n-butyl acetate 52.28
    n-octanol 30.8
    chloroform 123.18
    n-propyl acetate 57.16
    acetic acid 71.67
    dichloromethane 131.66
    cyclohexanone 100.09
    propylene glycol 25.64
    isopropyl acetate 44.51
    DMAc 94.7
    2-ethoxyethanol 126.51
    isopentanol 61.05
    n-heptane 13.58
    ethyl formate 52.04
    1,2-dichloroethane 95.62
    n-hexanol 53.32
    2-methoxyethanol 141.86
    isobutyl acetate 45.63
    tetrachloromethane 24.22
    n-pentyl acetate 48.87
    transcutol 423.13
    n-heptanol 32.94
    ethylbenzene 24.25
    MIBK 58.19
    2-propoxyethanol 105.51
    tert-butanol 52.08
    MTBE 46.78
    2-butoxyethanol 71.25
    propionic acid 49.07
    o-xylene 23.8
    formic acid 39.99
    diethyl ether 96.95
    m-xylene 25.98
    p-xylene 26.33
    chlorobenzene 50.8
    dimethyl carbonate 37.31
    n-octane 7.01
    formamide 70.91
    cyclopentanone 138.28
    2-pentanone 78.25
    anisole 69.55
    cyclopentyl methyl ether 95.04
    gamma-butyrolactone 126.45
    1-methoxy-2-propanol 104.34
    pyridine 97.73
    3-pentanone 59.19
    furfural 134.47
    n-dodecane 5.28
    diethylene glycol 90.22
    diisopropyl ether 30.33
    tert-amyl alcohol 47.86
    acetylacetone 82.47
    n-hexadecane 5.9
    acetophenone 63.53
    methyl propionate 55.5
    isopentyl acetate 50.1
    trichloroethylene 145.52
    n-nonanol 31.19
    cyclohexanol 51.45
    benzyl alcohol 57.54
    2-ethylhexanol 36.9
    isooctanol 30.73
    dipropyl ether 60.46
    1,2-dichlorobenzene 51.13
    ethyl lactate 37.15
    propylene carbonate 68.44
    n-methylformamide 85.24
    2-pentanol 55.11
    n-pentane 15.5
    1-propoxy-2-propanol 73.71
    1-methoxy-2-propyl acetate 67.85
    2-(2-methoxypropoxy) propanol 88.21
    mesitylene 17.95
    ε-caprolactone 87.51
    p-cymene 19.9
    epichlorohydrin 155.06
    1,1,1-trichloroethane 56.72
    2-aminoethanol 52.74
    morpholine-4-carbaldehyde 164.02
    sulfolane 143.42
    2,2,4-trimethylpentane 6.47
    2-methyltetrahydrofuran 125.42
    n-hexyl acetate 57.59
    isooctane 5.62
    2-(2-butoxyethoxy)ethanol 125.09
    sec-butyl acetate 43.81
    tert-butyl acetate 50.77
    decalin 8.79
    glycerin 47.48
    diglyme 205.48
    acrylic acid 48.78
    isopropyl myristate 33.24
    n-butyric acid 65.04
    acetyl acetate 38.14
    di(2-ethylhexyl) phthalate 33.46
    ethyl propionate 50.45
    nitromethane 107.61
    1,2-diethoxyethane 132.62
    benzonitrile 53.7
    trioctyl phosphate 23.93
    1-bromopropane 63.29
    gamma-valerolactone 166.25
    n-decanol 25.89
    triethyl phosphate 31.54
    4-methyl-2-pentanol 34.93
    propionitrile 49.55
    vinylene carbonate 68.9
    1,1,2-trichlorotrifluoroethane 91.82
    DMS 56.1
    cumene 21.19
    2-octanol 25.85
    2-hexanone 69.92
    octyl acetate 37.16
    limonene 27.62
    1,2-dimethoxyethane 165.74
    ethyl orthosilicate 31.77
    tributyl phosphate 29.69
    diacetone alcohol 66.54
    N,N-dimethylaniline 51.07
    acrylonitrile 54.28
    aniline 50.43
    1,3-propanediol 72.1
    bromobenzene 48.46
    dibromomethane 88.54
    1,1,2,2-tetrachloroethane 100.33
    2-methyl-cyclohexyl acetate 46.89
    tetrabutyl urea 40.28
    diisobutyl methanol 27.75
    2-phenylethanol 51.37
    styrene 32.18
    dioctyl adipate 47.38
    dimethyl sulfate 55.32
    ethyl butyrate 50.98
    methyl lactate 40.03
    butyl lactate 44.29
    diethyl carbonate 36.35
    propanediol butyl ether 62.13
    triethyl orthoformate 42.22
    p-tert-butyltoluene 18.99
    methyl 4-tert-butylbenzoate 55.41
    morpholine 132.36
    tert-butylamine 35.95
    n-dodecanol 22.14
    dimethoxymethane 134.07
    ethylene carbonate 53.29
    cyrene 83.28
    2-ethoxyethyl acetate 81.49
    2-ethylhexyl acetate 41.46
    1,2,4-trichlorobenzene 55.02
    4-methylpyridine 75.2
    dibutyl ether 55.42
    2,6-dimethyl-4-heptanol 27.75
    DEF 83.07
    dimethyl isosorbide 134.25
    tetrachloroethylene 78.29
    eugenol 71.78
    triacetin 71.05
    span 80 66.21
    1,4-butanediol 46.37
    1,1-dichloroethane 63.69
    2-methyl-1-pentanol 62.09
    methyl formate 64.33
    2-methyl-1-butanol 58.04
    n-decane 8.03
    butyronitrile 57.45
    3,7-dimethyl-1-octanol 34.06
    1-chlorooctane 24.44
    1-chlorotetradecane 13.37
    n-nonane 7.63
    undecane 6.27
    tert-butylcyclohexane 8.46
    cyclooctane 6.85
    cyclopentanol 61.45
    tetrahydropyran 111.7
    tert-amyl methyl ether 46.06
    2,5,8-trioxanonane 161.72
    1-hexene 40.18
    2-isopropoxyethanol 88.41
    2,2,2-trifluoroethanol 32.85
    methyl butyrate 62.03

    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

Botanical

Name CAS Botanical Proportion
Seringat headspace Philadelphus coronarius L., fam. Oleaceae 1.0%
Rosa chinensis (headspace), China Rosa chinensis Jacq., fam. Rosaceae 2.81%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 0.01%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.02%
Osmanthus headspace (flowers) (China) 1 68917-05-5 Osmanthus fragrans (Thunb.) Lour., var. auranticus Makino, fam. Oleaceae 0.25%
Oenothera odorata flower headspace (China) Oenothera odorata Jacq., fam. Onagraceae 1.26%
Daphne tangutica flower concrete (China) Daphne tangutica Maxim., fam. Thymelaeaceae 0.34%
Clerodendrum fragrans flower (China) Clerodendrum fragrans Vent., fam. Verbenaceae 0.2%
Nicotiana forgetiana flower Nicotiana forgetiana Hort. ex Hensley (subgenus Petunioides), Solanaceae 0.38%
Bouea macrophylla fruit (Malaysia) Bouea macrophylla Grif. (B. gandaria Blume x Miq., fam. Anacardiaceae 0.01%
Colocasia esculenta (Taro) Colocasia esculenta (L.) Schott, fam. Araceae 0.3%
Premna serratifolia flower bud Premna serratifolia L. (P.obtusifolia Br.R., P.taitensis Sch.),Verbenaceae 0.01%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.01%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.08%
Geneps fruit (Cuba) Melicocca bijuga L., fam. Sapindaceae 0.01%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.01%