Benzothiazolone

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    934-34-9

    Molecular formula
    C7H5NOS

    SMILES
    C1=CC=C2C(=C1)NC(=O)S2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 65.1%
    Burnt 55.8%
    Meaty 43.14%
    Nutty 38.01%
    Roasted 35.57%
    Garlic 35.32%
    Cooked 32.25%
    Coffee 32.01%
    Odorless 29.61%
    Savory 29.21%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.47 (neutral)

    Molecular weight
    151.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    352°C

    Flash point est.
    149.87 ˚C

  • Synonyms

    • Benzothiazolone
    • 934-34-9
    • 2-Benzothiazolol
    • 2(3H)-Benzothiazolone
    • 2-HYDROXYBENZOTHIAZOLE
    • 1,3-Benzothiazol-2-ol
    • 2-Benzothiazolone
    • 2-Benzothiazolinone
    • benzothiazolol
    • 3H-1,3-benzothiazol-2-one
    • 3H-Benzothiazol-2-one
    • benzo[d]thiazol-2(3H)-one
    • 2-oxobenzothiazole
    • 1,3-Benzothiazol-2(3H)-one
    • 2-hydroxy-1,3-benzothiazole
    • MFCD00022868
    • CHEBI:115196
    • NSC 7706
    • NSC-7706
    • 74343-69-4
    • UNII-7T26K7NG46
    • MLS000737673
    • 7T26K7NG46
    • 3H-benzothiazole-2-one
    • EINECS 213-281-1
    • Benzothiazol, 2-hydroxy-
    • NSC 26422
    • NSC 33823
    • NSC-26422
    • NSC-33823
    • BENZTHIAZOLINE,2-ONE
    • 2-Benzothiazolol (keto form)
    • AI3-24484
    • DTXSID6061315
    • Carbamothioic acid, (2-mercatophenyl)-, gamma-lactone
    • SMR000112468
    • (2-mercatophenyl)carbamothioic acid gamma-lactone
    • Carbamothioic acid, (2-mercatophenyl)-, .gamma.-lactone
    • Carbamothioic acid, .gamma.-lactone
    • 2,3-dihydro-1,3-benzothiazol-2-one
    • hydroxybenzothiazol
    • 2-[[(6-Methylpyridin-2-yl)amino]methylene]malonic Acid Diethyl Ester; Diethyl 2-[(6-Methyl-2-pyridyl)aminomethylene]malonate; Diethyl [[(6-Methyl-2-pyridyl)amino]methylene]malonate; NSC 169694
    • OBT
    • benzthiazolin-2-one
    • Benzothiazolin-2-one
    • 2-hydroxy-benzothiazole
    • Benzo[d]thiazol-2-ol
    • Benzthiazol-2(3H)-one
    • HYDROXYBENZOTHIAZOLE
    • Epitope ID:138948
    • 2-OH-BTH
    • S-Orthophenylenethiocarbamate
    • 2-Benzothiazolinone (8CI)
    • SCHEMBL54329
    • cid_13625
    • MLS000697050
    • 2-Hydroxybenzothiazole, 98%
    • CHEMBL276936
    • DTXCID8048862
    • BDBM93696
    • NSC7706
    • HMS1652A15
    • HMS1661I01
    • HMS2269D03
    • 1,3-Benzothiazol-2(3H)-one #
    • NSC26422
    • NSC33823
    • STR06157
    • CCG-51664
    • GEO-01505
    • STK089714
    • STK894866
    • AKOS000296755
    • AKOS000638434
    • CS-W019496
    • FS-1222
    • FS-3774
    • NCGC00246613-01
    • NCGC00246794-01
    • (2-Mercatophenyl)carbamothioate g-lactone
    • SY003005
    • (2-Mercatophenyl)carbamothioate I3-lactone
    • DB-027812
    • (2-Mercatophenyl)carbamothioate gamma-lactone
    • B2344
    • NS00008199
    • (2-Mercatophenyl)carbamothioic acid g-lactone
    • EN300-88615
    • (2-Mercatophenyl)carbamothioic acid I3-lactone
    • B50440
    • F14867
    • AE-018/31855052
    • SR-01000640954-1
    • Q27197041
    • Z57728688
    • F0918-5160
    • 213-281-1
    • CGD

  • Applications

    Benzothiazolone (CAS 934-34-9) is a versatile N,S-heterocycle used primarily as a synthetic intermediate to access benzothiazole derivatives for pharmaceuticals, agrochemicals, and colorant materials; it features in routes to dyes, pigments, and fluorescent/optical-brightener structures, in the preparation of intermediates for UV absorbers and polymer stabilizers, and as an N,S-chelating scaffold for metal complexes applied in catalysis and sensing; benzothiazolone-derived structures are also explored in corrosion-inhibitor formulations and as additives in coatings, inks, and plastics to tune color and weathering resistance, while in research the 2(3H)-benzothiazolone core serves as a convenient scaffold for acylation, alkylation, and condensation chemistry to build molecular libraries for bioactivity discovery and materials optimization.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.43
    methanol 20.81
    isopropanol 13.99
    water 0.15
    ethyl acetate 24.37
    n-propanol 17.25
    acetone 41.98
    n-butanol 13.96
    acetonitrile 8.13
    DMF 313.32
    toluene 0.47
    isobutanol 11.06
    1,4-dioxane 34.36
    methyl acetate 30.44
    THF 91.56
    2-butanone 36.73
    n-pentanol 17.69
    sec-butanol 14.98
    n-hexane 0.06
    ethylene glycol 20.56
    NMP 102.98
    cyclohexane 0.02
    DMSO 182.55
    n-butyl acetate 22.34
    n-octanol 17.33
    chloroform 2.72
    n-propyl acetate 22.08
    acetic acid 15.4
    dichloromethane 2.45
    cyclohexanone 21.51
    propylene glycol 20.95
    isopropyl acetate 16.98
    DMAc 170.13
    2-ethoxyethanol 92.66
    isopentanol 15.56
    n-heptane 0.2
    ethyl formate 17.45
    1,2-dichloroethane 3.75
    n-hexanol 17.97
    2-methoxyethanol 139.27
    isobutyl acetate 14.06
    tetrachloromethane 0.53
    n-pentyl acetate 25.12
    transcutol 313.43
    n-heptanol 15.06
    ethylbenzene 1.14
    MIBK 20.92
    2-propoxyethanol 93.64
    tert-butanol 22.32
    MTBE 8.75
    2-butoxyethanol 61.33
    propionic acid 17.19
    o-xylene 0.85
    formic acid 15.13
    diethyl ether 5.62
    m-xylene 1.02
    p-xylene 1.69
    chlorobenzene 1.99
    dimethyl carbonate 27.58
    n-octane 0.16
    formamide 39.32
    cyclopentanone 57.28
    2-pentanone 31.37
    anisole 17.29
    cyclopentyl methyl ether 13.87
    gamma-butyrolactone 70.19
    1-methoxy-2-propanol 113.7
    pyridine 10.98
    3-pentanone 14.2
    furfural 57.11
    n-dodecane 0.4
    diethylene glycol 101.69
    diisopropyl ether 2.27
    tert-amyl alcohol 19.26
    acetylacetone 50.69
    n-hexadecane 0.46
    acetophenone 21.73
    methyl propionate 34.99
    isopentyl acetate 19.83
    trichloroethylene 9.31
    n-nonanol 17.61
    cyclohexanol 5.65
    benzyl alcohol 16.88
    2-ethylhexanol 11.09
    isooctanol 12.44
    dipropyl ether 9.8
    1,2-dichlorobenzene 3.77
    ethyl lactate 32.05
    propylene carbonate 29.09
    n-methylformamide 79.34
    2-pentanol 10.14
    n-pentane 0.03
    1-propoxy-2-propanol 60.83
    1-methoxy-2-propyl acetate 47.15
    2-(2-methoxypropoxy) propanol 78.79
    mesitylene 0.96
    ε-caprolactone 29.2
    p-cymene 3.07
    epichlorohydrin 60.95
    1,1,1-trichloroethane 2.98
    2-aminoethanol 30.25
    morpholine-4-carbaldehyde 135.46
    sulfolane 94.21
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 25.64
    n-hexyl acetate 34.94
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 114.91
    sec-butyl acetate 15.15
    tert-butyl acetate 22.46
    decalin 0.17
    glycerin 52.96
    diglyme 155.35
    acrylic acid 16.95
    isopropyl myristate 16.4
    n-butyric acid 20.04
    acetyl acetate 12.58
    di(2-ethylhexyl) phthalate 17.59
    ethyl propionate 22.93
    nitromethane 70.35
    1,2-diethoxyethane 49.18
    benzonitrile 11.71
    trioctyl phosphate 14.79
    1-bromopropane 1.23
    gamma-valerolactone 95.04
    n-decanol 14.05
    triethyl phosphate 13.61
    4-methyl-2-pentanol 8.76
    propionitrile 9.68
    vinylene carbonate 21.65
    1,1,2-trichlorotrifluoroethane 54.61
    DMS 32.25
    cumene 1.75
    2-octanol 11.84
    2-hexanone 27.53
    octyl acetate 22.19
    limonene 3.45
    1,2-dimethoxyethane 111.63
    ethyl orthosilicate 11.63
    tributyl phosphate 17.62
    diacetone alcohol 53.16
    N,N-dimethylaniline 14.49
    acrylonitrile 18.78
    aniline 4.1
    1,3-propanediol 40.79
    bromobenzene 1.25
    dibromomethane 1.08
    1,1,2,2-tetrachloroethane 9.45
    2-methyl-cyclohexyl acetate 16.78
    tetrabutyl urea 29.96
    diisobutyl methanol 7.79
    2-phenylethanol 21.79
    styrene 1.2
    dioctyl adipate 23.77
    dimethyl sulfate 56.23
    ethyl butyrate 18.79
    methyl lactate 49.08
    butyl lactate 38.5
    diethyl carbonate 13.5
    propanediol butyl ether 78.89
    triethyl orthoformate 15.94
    p-tert-butyltoluene 3.2
    methyl 4-tert-butylbenzoate 34.85
    morpholine 49.26
    tert-butylamine 6.13
    n-dodecanol 10.49
    dimethoxymethane 108.8
    ethylene carbonate 16.25
    cyrene 50.82
    2-ethoxyethyl acetate 48.18
    2-ethylhexyl acetate 14.52
    1,2,4-trichlorobenzene 5.71
    4-methylpyridine 10.81
    dibutyl ether 12.6
    2,6-dimethyl-4-heptanol 7.79
    DEF 45.57
    dimethyl isosorbide 93.9
    tetrachloroethylene 4.68
    eugenol 53.25
    triacetin 38.67
    span 80 46.59
    1,4-butanediol 24.83
    1,1-dichloroethane 2.23
    2-methyl-1-pentanol 15.58
    methyl formate 47.72
    2-methyl-1-butanol 13.33
    n-decane 0.45
    butyronitrile 9.92
    3,7-dimethyl-1-octanol 16.33
    1-chlorooctane 3.66
    1-chlorotetradecane 2.07
    n-nonane 0.31
    undecane 0.43
    tert-butylcyclohexane 0.25
    cyclooctane 0.02
    cyclopentanol 14.14
    tetrahydropyran 8.35
    tert-amyl methyl ether 9.47
    2,5,8-trioxanonane 120.44
    1-hexene 0.67
    2-isopropoxyethanol 56.15
    2,2,2-trifluoroethanol 11.52
    methyl butyrate 29.31

    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
Narcissus poeticus headspace 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%