2-(2-Benzothiazolylthio)acetic acid

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  • Identifiers

    CAS number
    6295-57-4

    Molecular formula
    C9H7NO2S2

    SMILES
    C1=CC=C2C(=C1)N=C(S2)SCC(=O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Meaty 65.81%
    Sulfurous 62.68%
    Roasted 58.57%
    Cooked 43.37%
    Savory 43.26%
    Burnt 40.48%
    Nutty 39.49%
    Coffee 37.27%
    Fatty 33.52%
    Beefy 30.55%

     

    Flavor
    Nutty 39.13%
    Roasted 38.59%
    Odorless 36.34%
    Bitter 36.03%
    Mild 31.25%
    Roast 30.31%
    Cooked 30.24%
    Sulfury 28.76%
    Meaty 27.05%
    Popcorn 26.78%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.03 (neutral)

    Molecular weight
    225.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    373°C

    Flash point

    • 202.64 ˚C est.

    Solubility expt.

    • >33.8 [ug/mL] (The mean of the results at pH 7.4)

  • Synonyms

    • 6295-57-4
    • Acetic acid, (2-benzothiazolylthio)-
    • 2-(Carboxymethylthio)benzothiazole
    • 2-(2-Benzothiazolylthio)acetic acid
    • 2-Carboxymethylthiobenzothiazole
    • 9H400WTE52
    • NSC-11891
    • Acetic acid, 2-(2-benzothiazolylthio)-
    • DTXSID5064209
    • NSC-4443
    • RefChem:453343
    • DTXCID1043596
    • 228-565-0
    • (2-Benzothiazolylthio)acetic Acid
    • 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
    • (Benzothiazol-2-ylsulfanyl)-acetic acid
    • 2-(benzo[d]thiazol-2-ylthio)acetic acid
    • (2-BENZOTHIAZOLYTHIO)acetic acid
    • (1,3-benzothiazol-2-ylthio)acetic acid
    • MFCD00227391
    • (Benzothiazol-2-ylthio)acetic acid
    • (1,3-Benzothiazol-2-ylsulfanyl)acetic acid
    • S-2-(Benzothiazolylthio)glycolic acid
    • MLS000737963
    • S-2-Benzothiazolylthioglycolic acid
    • 2-benzothiazol-2-ylthioacetic acid
    • SMR000274397
    • ChemDiv1_000008
    • EINECS 228-565-0
    • NSC 11891
    • SANBIT ABT
    • AI3-16822
    • CBDivE_001818
    • MLS000714418
    • UNII-9H400WTE52
    • SCHEMBL1286369
    • CHEMBL1373993
    • HMS587A08
    • WLN: T56 BN DSJ CS1VQ
    • HMS2764F09
    • ALBB-005192
    • NSC11891
    • STR04969
    • BBL000200
    • benzothiazol-2-ylsulfanyl-acetic acid
    • CCG-15185
    • SBB015207
    • STK395241
    • AKOS000121545
    • 2-(benzo[d]thiazol-2-ylthio)aceticacid
    • NCGC00245515-01
    • NCGC00245515-02
    • 2-(Benzothiazol-2-ylsulfanyl)acetic acid
    • SY050427
    • TS-00561
    • DB-073230
    • EU-0033675
    • NS00022583
    • ST45142805
    • EN300-16451
    • (1,3-Benzothiazol-2-ylsulfanyl)acetic acid #
    • [(1,3-Benzothiazol-2-yl)sulfanyl]acetic acid
    • [(1,3-Benzothiazol-2-yl)sulphanyl]acetic acid
    • AB00650038-03
    • AB00650038-09
    • AE-641/00692004
    • F057480
    • SR-01000400075
    • SR-01000400075-1
    • Z55903461
    • F0176-0073
    • 2-(benzo[d]thiazol-2-ylthio)acetic acid;(2-Benzothiazolythio)-acetic acid
    • 6295-57-4

  • Applications

    2-(2-Benzothiazolylthio)acetic acid (CAS 6295-57-4) is primarily used as an organic synthesis intermediate, serving as a building block for benzothiazole-containing compounds in pharmaceutical and agrochemical R&D; it is also employed as a dye and pigment intermediate for polymers, coatings, and inks due to its benzothiazole-thioether functionality; the compound is also explored as a building block or ligand in electronic materials and sensor applications that utilize benzothiazole motifs; and, depending on formulation and local regulations, it may be evaluated as a fragrance intermediate for perfumery.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.02
    methanol 11.4
    isopropanol 6.0
    water 0.12
    ethyl acetate 11.76
    n-propanol 10.28
    acetone 18.87
    n-butanol 9.91
    acetonitrile 3.67
    DMF 200.37
    toluene 0.74
    isobutanol 7.31
    1,4-dioxane 18.03
    methyl acetate 19.9
    THF 75.37
    2-butanone 36.28
    n-pentanol 12.9
    sec-butanol 13.82
    n-hexane 0.05
    ethylene glycol 15.24
    NMP 152.46
    cyclohexane 0.03
    DMSO 102.69
    n-butyl acetate 23.29
    n-octanol 7.23
    chloroform 0.89
    n-propyl acetate 24.06
    acetic acid 12.16
    dichloromethane 1.27
    cyclohexanone 31.79
    propylene glycol 17.51
    isopropyl acetate 9.65
    DMAc 269.17
    2-ethoxyethanol 91.3
    isopentanol 11.63
    n-heptane 0.13
    ethyl formate 13.08
    1,2-dichloroethane 1.81
    n-hexanol 11.94
    2-methoxyethanol 110.41
    isobutyl acetate 12.3
    tetrachloromethane 0.17
    n-pentyl acetate 16.35
    transcutol 143.76
    n-heptanol 8.8
    ethylbenzene 2.15
    MIBK 12.5
    2-propoxyethanol 69.98
    tert-butanol 11.18
    MTBE 6.68
    2-butoxyethanol 41.47
    propionic acid 13.74
    o-xylene 1.34
    formic acid 16.81
    diethyl ether 2.57
    m-xylene 0.98
    p-xylene 2.67
    chlorobenzene 1.48
    dimethyl carbonate 15.0
    n-octane 0.08
    formamide 42.09
    cyclopentanone 66.42
    2-pentanone 17.47
    anisole 21.23
    cyclopentyl methyl ether 12.06
    gamma-butyrolactone 66.51
    1-methoxy-2-propanol 68.97
    pyridine 14.62
    3-pentanone 12.05
    furfural 71.75
    n-dodecane 0.17
    diethylene glycol 79.99
    diisopropyl ether 1.27
    tert-amyl alcohol 20.34
    acetylacetone 28.11
    n-hexadecane 0.2
    acetophenone 31.87
    methyl propionate 19.87
    isopentyl acetate 22.18
    trichloroethylene 5.23
    n-nonanol 7.88
    cyclohexanol 7.04
    benzyl alcohol 25.51
    2-ethylhexanol 9.44
    isooctanol 7.69
    dipropyl ether 6.13
    1,2-dichlorobenzene 2.72
    ethyl lactate 30.78
    propylene carbonate 29.8
    n-methylformamide 49.61
    2-pentanol 6.2
    n-pentane 0.02
    1-propoxy-2-propanol 47.58
    1-methoxy-2-propyl acetate 38.88
    2-(2-methoxypropoxy) propanol 58.01
    mesitylene 0.74
    ε-caprolactone 41.38
    p-cymene 2.77
    epichlorohydrin 51.08
    1,1,1-trichloroethane 0.99
    2-aminoethanol 26.65
    morpholine-4-carbaldehyde 144.3
    sulfolane 105.21
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 30.72
    n-hexyl acetate 19.07
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 66.69
    sec-butyl acetate 15.87
    tert-butyl acetate 14.32
    decalin 0.22
    glycerin 50.76
    diglyme 96.88
    acrylic acid 15.42
    isopropyl myristate 9.04
    n-butyric acid 14.55
    acetyl acetate 6.06
    di(2-ethylhexyl) phthalate 14.79
    ethyl propionate 21.22
    nitromethane 34.24
    1,2-diethoxyethane 25.46
    benzonitrile 12.22
    trioctyl phosphate 10.0
    1-bromopropane 0.72
    gamma-valerolactone 114.42
    n-decanol 6.5
    triethyl phosphate 15.55
    4-methyl-2-pentanol 4.98
    propionitrile 4.85
    vinylene carbonate 21.29
    1,1,2-trichlorotrifluoroethane 48.92
    DMS 21.42
    cumene 2.19
    2-octanol 6.12
    2-hexanone 29.76
    octyl acetate 13.5
    limonene 3.22
    1,2-dimethoxyethane 114.91
    ethyl orthosilicate 13.11
    tributyl phosphate 12.29
    diacetone alcohol 41.51
    N,N-dimethylaniline 16.82
    acrylonitrile 10.24
    aniline 5.86
    1,3-propanediol 32.55
    bromobenzene 0.96
    dibromomethane 0.57
    1,1,2,2-tetrachloroethane 5.01
    2-methyl-cyclohexyl acetate 21.09
    tetrabutyl urea 23.96
    diisobutyl methanol 4.79
    2-phenylethanol 22.99
    styrene 2.12
    dioctyl adipate 17.65
    dimethyl sulfate 39.25
    ethyl butyrate 20.76
    methyl lactate 35.33
    butyl lactate 27.2
    diethyl carbonate 15.55
    propanediol butyl ether 46.63
    triethyl orthoformate 18.02
    p-tert-butyltoluene 2.42
    methyl 4-tert-butylbenzoate 26.71
    morpholine 40.94
    tert-butylamine 2.97
    n-dodecanol 5.07
    dimethoxymethane 46.57
    ethylene carbonate 14.95
    cyrene 63.52
    2-ethoxyethyl acetate 30.9
    2-ethylhexyl acetate 17.43
    1,2,4-trichlorobenzene 5.32
    4-methylpyridine 14.17
    dibutyl ether 6.37
    2,6-dimethyl-4-heptanol 4.79
    DEF 43.79
    dimethyl isosorbide 82.13
    tetrachloroethylene 2.61
    eugenol 43.76
    triacetin 27.71
    span 80 33.74
    1,4-butanediol 21.01
    1,1-dichloroethane 0.75
    2-methyl-1-pentanol 16.32
    methyl formate 29.36
    2-methyl-1-butanol 13.93
    n-decane 0.2
    butyronitrile 5.69
    3,7-dimethyl-1-octanol 8.48
    1-chlorooctane 1.5
    1-chlorotetradecane 0.96
    n-nonane 0.13
    undecane 0.19
    tert-butylcyclohexane 0.21
    cyclooctane 0.03
    cyclopentanol 13.01
    tetrahydropyran 8.06
    tert-amyl methyl ether 10.13
    2,5,8-trioxanonane 78.62
    1-hexene 0.69
    2-isopropoxyethanol 57.73
    2,2,2-trifluoroethanol 9.16
    methyl butyrate 32.09

    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