1,2-Benzisothiazol-3(2H)-one

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  • Identifiers

    CAS number
    2634-33-5

    Molecular formula
    C7H5NOS

    SMILES
    C1=CC=C2C(=C1)C(=O)NS2

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Burnt 50.05%
    Sulfurous 48.89%
    Nutty 37.84%
    Odorless 36.72%
    Meaty 34.38%
    Roasted 32.72%
    Cooked 30.22%
    Bitter 28.22%
    Coffee 27.53%
    Savory 24.5%

     

    Flavor
    Bitter 74.64%
    Nutty 30.32%
    Bread crust 22.74%
    Very strong 22.6%
    Indole 22.33%
    Naphthelene 22.31%
    Almond 22.31%
    Moth ball 22.29%
    Tonka 22.12%
    Roasted peanuts 21.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    7.79 (neutral)

    Molecular weight
    151.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 156.6 °C
    • 157 - 158 °C

    Boiling point

    • 327.6 °C

    Flash point

    • 143.31 ˚C est.

    Solubility expt.

    • In water, 1.1 g/L at 20 °C; 0.938 g/L at 20 °C and pH 4.8; 1.288 g/L at 20 deg and pH 6.7; 1.651 g/L at 20 °C at pH 9.1; 1.198 g/L at 30 °C pH 4.8
    • 21.7 [ug/mL] (The mean of the results at pH 7.4)

  • Synonyms

    • 1,2-Benzisothiazol-3(2H)-one
    • 2634-33-5
    • 1,2-Benzisothiazolin-3-one
    • benzisothiazolone
    • benzisothiazolinone
    • benzoisothiazol-3-one
    • 1,2-Benzisothiazoline-3-one
    • Proxel PL
    • 2,3-dihydro-1,2-benzothiazol-3-one
    • 3-Hydroxy-1,2-benzisothiazole
    • Benzisothiazolin-3-one
    • 1,2-BENZISOTHIAZOL-3-ONE
    • 1,2-Benzoisothiazol-3-one
    • DTXSID5032523
    • HRA0F1A4R3
    • ORISTAR BIT
    • DTXCID3012523
    • RefChem:411292
    • 220-120-9
    • 1,2-benzothiazol-3-one
    • Benzo[d]isothiazol-3(2H)-one
    • Proxel
    • Benzo[d]isothiazol-3-ol
    • Benzo[d]isothiazol-3-one
    • C7H5NOS
    • 1,2-benzoisothiazolin-3-one
    • 1,2-benzisothiazolinone
    • Acticide BIT
    • Nipacide BIT
    • Proxel AB
    • Proxel XL 2
    • 1,2-Benzisothiazolone
    • BIT
    • IPX
    • MFCD00044001
    • 40991-37-5
    • 1,2-Benzoisothiazoline-3-one
    • 1,2-benzothiazol-3(2h)-one
    • Benzoisothiazol-3-one-13C6
    • 1,2-benzisothiazole-3(2h)-one
    • CHEBI:167099
    • 2,3-dihydro-3-oxo-1,2-benzisothiazole
    • MLS-0254244.0001
    • F0288-0100
    • Benzo(d)isothiazol-3(2H)-one
    • 1329616-16-1
    • Caswell No. 079A
    • Caswell No. 513A
    • Benzocil
    • Canguard BIT
    • Denicide BIT
    • Proxel BD
    • Proxel CF
    • Proxel TN
    • Proxel XL
    • Proxel BDN
    • Proxel GXL
    • Proxel Ultra 5
    • San-aibac AP
    • Proxel LV-S
    • Proxel Press Paste
    • Apizas AP-DS
    • Acticide BW 20
    • Bestcide 200K
    • Nipacide BIT 20
    • Parmetol B 70
    • Parmetol D 11
    • Proxel GXL(S)
    • Proxel HL 2
    • Nuosept 485
    • Nuosept 491
    • Nuosept 495
    • Topcide 600
    • XBINX
    • CCRIS 6369
    • Denicide BIT 20N
    • Koralone B 119
    • Nipacide BIT 10W
    • Preventol BIT 20D
    • Proxel BD 20
    • Proxel Press Paste D
    • Troysan 1050
    • Bioban BIT 20DPG
    • benzisothiazoline-3-one
    • Canguard BIT 20DPG
    • Perospirone Impurity 17
    • EINECS 220-120-9
    • SD 202 (bactericide)
    • UNII-HRA0F1A4R3
    • Canguard Ultra BIT 20LE
    • EPA Pesticide Chemical Code 098901
    • BIT 10W
    • BIT 20
    • 2-Thiobenzimide
    • 2,3-Dihydrobenzisothiazol-3-one
    • MFCD00127753
    • SD 202
    • 1,2-BENZISOTHAZOL-3(2H)-ONE
    • 1,2-Benzothiazolinone
    • Epitope ID:115004
    • Benzisothiazol-3(2H)-one
    • 1,2-benzisothiazolin-3-on
    • Benzo(D) Isothiazol-3-one
    • SCHEMBL26078
    • cid_17520
    • MLS000771034
    • SCHEMBL329419
    • SCHEMBL911402
    • REGID_for_CID_17520
    • CHEMBL297304
    • orb2664849
    • orb3025874
    • SCHEMBL1354170
    • SCHEMBL4956594
    • SCHEMBL5377839
    • SCHEMBL27613873
    • SCHEMBL29356731
    • BDBM46658
    • HSDB 8271
    • HMS1755P21
    • HMS2706H20
    • SMSSF-0041764
    • MSK21292
    • Tox21_300489
    • EBC-03131
    • 1, 2-BENZISOTHIAZOLIN-3-ONE
    • AKOS001062434
    • 2634-33-5

  • Applications

    1,2-Benzisothiazol-3(2H)-one (CAS 2634-33-5) is widely used as a preservative and biocide in cosmetics and personal care products, as well as in various household products. It is commonly employed as a preservative/biocide in industrial aqueous systems, including water-based paints and coatings, inks, adhesives, and polymer emulsions. BIT also serves as an intermediate in the synthesis of other isothiazolinone biocides. Additionally, it is used in paper processing and textile finishing to control microbial growth. Applications may be subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.35
    methanol 16.23
    isopropanol 13.34
    water 0.23
    ethyl acetate 12.0
    n-propanol 14.94
    acetone 18.29
    n-butanol 13.04
    acetonitrile 3.53
    DMF 120.87
    toluene 0.54
    isobutanol 10.41
    1,4-dioxane 24.84
    methyl acetate 13.41
    THF 52.15
    2-butanone 19.32
    n-pentanol 16.13
    sec-butanol 13.73
    n-hexane 0.19
    ethylene glycol 13.35
    NMP 65.02
    cyclohexane 0.06
    DMSO 75.8
    n-butyl acetate 14.75
    n-octanol 12.17
    chloroform 3.69
    n-propyl acetate 13.7
    acetic acid 15.68
    dichloromethane 3.29
    cyclohexanone 19.38
    propylene glycol 11.35
    isopropyl acetate 11.13
    DMAc 72.57
    2-ethoxyethanol 54.25
    isopentanol 13.41
    n-heptane 0.48
    ethyl formate 9.09
    1,2-dichloroethane 4.58
    n-hexanol 15.98
    2-methoxyethanol 76.02
    isobutyl acetate 9.41
    tetrachloromethane 0.8
    n-pentyl acetate 18.46
    transcutol 282.13
    n-heptanol 12.68
    ethylbenzene 1.39
    MIBK 15.75
    2-propoxyethanol 57.23
    tert-butanol 17.02
    MTBE 7.56
    2-butoxyethanol 41.29
    propionic acid 12.85
    o-xylene 1.1
    formic acid 14.28
    diethyl ether 6.77
    m-xylene 1.25
    p-xylene 2.03
    chlorobenzene 2.43
    dimethyl carbonate 13.01
    n-octane 0.32
    formamide 33.33
    cyclopentanone 31.92
    2-pentanone 18.71
    anisole 11.92
    cyclopentyl methyl ether 12.65
    gamma-butyrolactone 39.36
    1-methoxy-2-propanol 65.47
    pyridine 9.84
    3-pentanone 11.03
    furfural 36.85
    n-dodecane 0.5
    diethylene glycol 64.63
    diisopropyl ether 2.77
    tert-amyl alcohol 14.85
    acetylacetone 26.91
    n-hexadecane 0.58
    acetophenone 16.15
    methyl propionate 15.51
    isopentyl acetate 14.06
    trichloroethylene 9.58
    n-nonanol 12.86
    cyclohexanol 7.34
    benzyl alcohol 14.68
    2-ethylhexanol 10.25
    isooctanol 11.06
    dipropyl ether 9.12
    1,2-dichlorobenzene 4.37
    ethyl lactate 19.41
    propylene carbonate 19.27
    n-methylformamide 34.69
    2-pentanol 10.9
    n-pentane 0.11
    1-propoxy-2-propanol 39.82
    1-methoxy-2-propyl acetate 28.55
    2-(2-methoxypropoxy) propanol 50.5
    mesitylene 1.19
    ε-caprolactone 22.69
    p-cymene 3.2
    epichlorohydrin 35.23
    1,1,1-trichloroethane 3.12
    2-aminoethanol 22.69
    morpholine-4-carbaldehyde 75.63
    sulfolane 57.24
    2,2,4-trimethylpentane 0.25
    2-methyltetrahydrofuran 21.1
    n-hexyl acetate 24.16
    isooctane 0.27
    2-(2-butoxyethoxy)ethanol 71.89
    sec-butyl acetate 10.49
    tert-butyl acetate 15.29
    decalin 0.34
    glycerin 30.42
    diglyme 101.25
    acrylic acid 13.67
    isopropyl myristate 11.96
    n-butyric acid 16.09
    acetyl acetate 7.97
    di(2-ethylhexyl) phthalate 13.98
    ethyl propionate 13.65
    nitromethane 36.63
    1,2-diethoxyethane 36.02
    benzonitrile 9.73
    trioctyl phosphate 10.96
    1-bromopropane 2.08
    gamma-valerolactone 55.37
    n-decanol 10.24
    triethyl phosphate 10.81
    4-methyl-2-pentanol 8.7
    propionitrile 6.09
    vinylene carbonate 15.59
    1,1,2-trichlorotrifluoroethane 37.84
    DMS 20.7
    cumene 2.02
    2-octanol 9.78
    2-hexanone 18.14
    octyl acetate 15.23
    limonene 4.16
    1,2-dimethoxyethane 60.51
    ethyl orthosilicate 9.68
    tributyl phosphate 12.73
    diacetone alcohol 36.04
    N,N-dimethylaniline 11.43
    acrylonitrile 9.36
    aniline 4.81
    1,3-propanediol 29.89
    bromobenzene 1.45
    dibromomethane 1.85
    1,1,2,2-tetrachloroethane 9.98
    2-methyl-cyclohexyl acetate 13.93
    tetrabutyl urea 21.05
    diisobutyl methanol 7.23
    2-phenylethanol 18.21
    styrene 1.43
    dioctyl adipate 17.87
    dimethyl sulfate 28.26
    ethyl butyrate 13.32
    methyl lactate 26.98
    butyl lactate 25.93
    diethyl carbonate 9.93
    propanediol butyl ether 48.52
    triethyl orthoformate 13.02
    p-tert-butyltoluene 3.2
    methyl 4-tert-butylbenzoate 25.06
    morpholine 35.14
    tert-butylamine 6.7
    n-dodecanol 7.94
    dimethoxymethane 53.74
    ethylene carbonate 11.55
    cyrene 38.83
    2-ethoxyethyl acetate 32.32
    2-ethylhexyl acetate 10.7
    1,2,4-trichlorobenzene 6.4
    4-methylpyridine 8.37
    dibutyl ether 11.26
    2,6-dimethyl-4-heptanol 7.23
    DEF 28.77
    dimethyl isosorbide 65.88
    tetrachloroethylene 6.38
    eugenol 37.65
    triacetin 30.13
    span 80 34.46
    1,4-butanediol 18.0
    1,1-dichloroethane 2.62
    2-methyl-1-pentanol 14.42
    methyl formate 20.24
    2-methyl-1-butanol 11.98
    n-decane 0.64
    butyronitrile 6.95
    3,7-dimethyl-1-octanol 12.05
    1-chlorooctane 3.89
    1-chlorotetradecane 2.13
    n-nonane 0.48
    undecane 0.56
    tert-butylcyclohexane 0.44
    cyclooctane 0.05
    cyclopentanol 13.78
    tetrahydropyran 9.75
    tert-amyl methyl ether 8.69
    2,5,8-trioxanonane 81.72
    1-hexene 1.47
    2-isopropoxyethanol 37.07
    2,2,2-trifluoroethanol 11.91
    methyl butyrate 16.94

    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