Bromothymol Blue

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  • Identifiers

    CAS number
    76-59-5

    Molecular formula
    C27H28Br2O5S

    SMILES
    CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 44.88%
    Phenolic 37.25%
    Burnt 25.1%
    Smoky 24.02%
    Spicy 23.83%
    Dry 23.2%
    Animal 19.58%
    Medicinal 18.91%
    Savory 18.57%
    Fruity 18.45%

     

    Flavor
    Bitter 87.97%
    Odorless 22.96%
    Bland 22.09%
    Cedarleaf 20.62%
    Nitrile 19.17%
    Parsley 19.03%
    Lovage 18.65%
    Green pepper 18.52%
    Sweet-like 18.49%
    Very strong 18.43%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.6

    pKa est.
    6.97 (neutral)

    Molecular weight
    624.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1136°C

    Flash point

    • 222.07 ˚C est.

  • Synonyms

    • Bromothymol blue
    • 76-59-5
    • BROMTHYMOL BLUE
    • Dibromothymolsulfophthalein
    • Dibromothymolsulfonphthalein
    • VGU4LM0H96
    • DTXSID3058799
    • NSC7819
    • NSC-7819
    • CHEBI:86155
    • Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-, S,S-dioxide
    • Blue, Bromthymol
    • Blue, Bromothymol
    • Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide
    • RefChem:121663
    • DTXCID9047831
    • Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl))-, S,S-dioxide
    • 200-971-2
    • 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met-hylethyl)phenol) S,S-dioxide
    • 3,3'-Dibromothymolsulfonphthalein
    • Bromthymolblau
    • 3,3-Bis(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
    • MFCD00005872
    • Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-
    • Bromothymol blue (sodium salt)
    • 3',3''-Dibromothymolsulfonphthalein
    • 2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol
    • Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)-
    • Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide
    • 3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1??-benzoxathiole-1,1-dione
    • Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide
    • C27H28Br2O5S
    • NSC 7819
    • EINECS 200-971-2
    • UNII-VGU4LM0H96
    • BRN 0373934
    • Dibromothymolsulfophthalein; 3,3'-Dibromothymolsulfonphthalein
    • Azul de bromotimol
    • Blu di bromotimolo
    • 3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(methylethyl)phenyl]benzo[c]1,2-oxathiole ne-1,1-dione
    • Bleu de bromothymol
    • Bromothymol blue free acid
    • bromothymol sulfone phthalein
    • SCHEMBL63937
    • BROMTHYMOL BLUE [MI]
    • 5-19-03-00461 (Beilstein Handbook Reference)
    • Bromothymol Blue, ACS reagent
    • orb1307219
    • CHEMBL3392578
    • SCHEMBL29352826
    • Bromothymol blue indicator ph.eur
    • 3, 3'-Dibromothymolsulfonphthalein
    • Bromothymol Blue, pkg of 200 mL
    • BB_SC-13026
    • HY-D0012
    • Bromothymol Blue, JIS special grade
    • Bromothymol blue ACS grade free acid
    • SBB057766
    • STL280457
    • AKOS000813837
    • CS-7547
    • FB02390
    • 3,3'-DIBROMOTHYMOLSULFOPHTHALEIN
    • NCGC00187594-01
    • 2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-isopropyl-3-methyl-phenol
    • 2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-6-isopropyl-3-methylphenol
    • 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met- hylethyl)phenol) S,S-dioxide
    • AC-12375
    • AS-74554
    • BP-13280
    • Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met- hylethyl)-, S,S-dioxide
    • SY378116
    • DB-056092
    • B0113
    • B0657
    • B0658
    • NS00003423
    • ST51006971
    • D88674
    • Reagent Bromothymol blue solution R, 2x500 mL
    • AE-641/32252005
    • Bromothymol Blue, ACS reagent, Dye content 95 %
    • Q407506
    • Bromothymol blue (0.04% in water) [for pH determination]
    • Bromothymol blue (0.1% in ca. 50% ethanol) [for titration]
    • Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis*2-bromo-, S,S-dioxide
    • Thymol,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide
    • Thymol, 6,6'-(3H-2, {1-benzoxathiol-3-ylidene)bis[2-bromo-,} S,S-dioxide
    • 2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-isopropyl-3-methyl-phenol
    • 3,3-BIS(3-BROMO-4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2,1LAMBDA~6~-BENZOXATHIOLE-1,1(3H)-DIONE
    • 3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-2,1lambda(6)-benzoxathiole-1,1(3H)-dione
    • 3,3-Bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-2,1lambda~6~-benzoxathiole-1,1(3H)-dione
    • 4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[2-bromo-3-methyl-6-(propan-2-yl)phenol]
    • 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)phenol) S,S-dioxide
    • Phenol, 4,4'-(3H-2, {1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-,} S,S-dioxide
    • Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis*2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide
    • Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide
    • 76-59-5

  • Applications

    Bromothymol Blue (CAS 76-59-5) is a pH indicator primarily used in analytical chemistry and related quality-control applications. Typical uses include serving as an indicator in acid-base titrations and colorimetric assays, in water and environmental analysis to determine pH and perform colorimetric testing; incorporated into pH indicator strips and test kits used in both consumer and industrial testing; employed in educational and research laboratories to illustrate color changes with pH; and used in soil and agricultural testing reagents to assess soil pH.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.19
    methanol 2.84
    isopropanol 2.38
    water 0.01
    ethyl acetate 4.24
    n-propanol 3.81
    acetone 7.72
    n-butanol 3.37
    acetonitrile 2.24
    DMF 50.94
    toluene 5.71
    isobutanol 2.79
    1,4-dioxane 13.95
    methyl acetate 5.35
    THF 41.68
    2-butanone 9.6
    n-pentanol 4.47
    sec-butanol 3.11
    n-hexane 0.33
    ethylene glycol 1.3
    NMP 77.21
    cyclohexane 0.44
    DMSO 13.3
    n-butyl acetate 11.24
    n-octanol 4.32
    chloroform 26.39
    n-propyl acetate 7.59
    acetic acid 7.34
    dichloromethane 17.36
    cyclohexanone 22.91
    propylene glycol 2.52
    isopropyl acetate 5.33
    DMAc 52.29
    2-ethoxyethanol 10.51
    isopentanol 3.27
    n-heptane 0.53
    ethyl formate 4.39
    1,2-dichloroethane 9.92
    n-hexanol 5.94
    2-methoxyethanol 12.61
    isobutyl acetate 7.56
    tetrachloromethane 3.08
    n-pentyl acetate 16.04
    transcutol 19.12
    n-heptanol 5.99
    ethylbenzene 3.55
    MIBK 7.12
    2-propoxyethanol 24.55
    tert-butanol 2.82
    MTBE 3.94
    2-butoxyethanol 18.53
    propionic acid 5.4
    o-xylene 3.63
    formic acid 3.37
    diethyl ether 3.4
    m-xylene 3.96
    p-xylene 5.13
    chlorobenzene 8.21
    dimethyl carbonate 9.14
    n-octane 0.33
    formamide 5.54
    cyclopentanone 36.54
    2-pentanone 8.59
    anisole 7.75
    cyclopentyl methyl ether 12.39
    gamma-butyrolactone 33.29
    1-methoxy-2-propanol 13.89
    pyridine 19.94
    3-pentanone 7.24
    furfural 27.77
    n-dodecane 0.29
    diethylene glycol 11.9
    diisopropyl ether 1.42
    tert-amyl alcohol 3.77
    acetylacetone 12.19
    n-hexadecane 0.35
    acetophenone 13.4
    methyl propionate 7.68
    isopentyl acetate 12.5
    trichloroethylene 31.69
    n-nonanol 5.01
    cyclohexanol 4.7
    benzyl alcohol 9.22
    2-ethylhexanol 5.07
    isooctanol 5.44
    dipropyl ether 5.48
    1,2-dichlorobenzene 9.51
    ethyl lactate 7.29
    propylene carbonate 16.88
    n-methylformamide 11.3
    2-pentanol 2.67
    n-pentane 0.27
    1-propoxy-2-propanol 18.86
    1-methoxy-2-propyl acetate 18.52
    2-(2-methoxypropoxy) propanol 15.55
    mesitylene 2.38
    ε-caprolactone 21.76
    p-cymene 3.94
    epichlorohydrin 33.27
    1,1,1-trichloroethane 9.85
    2-aminoethanol 3.13
    morpholine-4-carbaldehyde 55.31
    sulfolane 49.22
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 15.46
    n-hexyl acetate 13.6
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 16.66
    sec-butyl acetate 6.38
    tert-butyl acetate 8.63
    decalin 0.49
    glycerin 5.46
    diglyme 24.98
    acrylic acid 7.39
    isopropyl myristate 5.94
    n-butyric acid 6.95
    acetyl acetate 4.51
    di(2-ethylhexyl) phthalate 10.43
    ethyl propionate 6.16
    nitromethane 12.07
    1,2-diethoxyethane 10.65
    benzonitrile 9.41
    trioctyl phosphate 7.3
    1-bromopropane 5.18
    gamma-valerolactone 55.58
    n-decanol 3.55
    triethyl phosphate 6.81
    4-methyl-2-pentanol 2.29
    propionitrile 3.85
    vinylene carbonate 16.45
    1,1,2-trichlorotrifluoroethane 35.26
    DMS 12.75
    cumene 2.65
    2-octanol 4.63
    2-hexanone 10.92
    octyl acetate 7.88
    limonene 4.73
    1,2-dimethoxyethane 18.15
    ethyl orthosilicate 6.84
    tributyl phosphate 7.31
    diacetone alcohol 12.27
    N,N-dimethylaniline 8.99
    acrylonitrile 6.2
    aniline 7.53
    1,3-propanediol 4.04
    bromobenzene 8.23
    dibromomethane 10.51
    1,1,2,2-tetrachloroethane 24.93
    2-methyl-cyclohexyl acetate 12.2
    tetrabutyl urea 13.79
    diisobutyl methanol 3.19
    2-phenylethanol 13.48
    styrene 3.95
    dioctyl adipate 10.12
    dimethyl sulfate 19.05
    ethyl butyrate 7.94
    methyl lactate 10.08
    butyl lactate 15.97
    diethyl carbonate 5.36
    propanediol butyl ether 14.7
    triethyl orthoformate 9.09
    p-tert-butyltoluene 4.11
    methyl 4-tert-butylbenzoate 20.41
    morpholine 20.2
    tert-butylamine 1.58
    n-dodecanol 2.49
    dimethoxymethane 21.01
    ethylene carbonate 12.04
    cyrene 27.89
    2-ethoxyethyl acetate 19.71
    2-ethylhexyl acetate 11.57
    1,2,4-trichlorobenzene 14.08
    4-methylpyridine 17.6
    dibutyl ether 4.07
    2,6-dimethyl-4-heptanol 3.19
    DEF 17.08
    dimethyl isosorbide 36.65
    tetrachloroethylene 14.77
    eugenol 20.95
    triacetin 15.56
    span 80 16.71
    1,4-butanediol 2.61
    1,1-dichloroethane 8.01
    2-methyl-1-pentanol 4.67
    methyl formate 8.43
    2-methyl-1-butanol 3.56
    n-decane 0.51
    butyronitrile 4.27
    3,7-dimethyl-1-octanol 4.3
    1-chlorooctane 2.5
    1-chlorotetradecane 1.13
    n-nonane 0.4
    undecane 0.38
    tert-butylcyclohexane 0.45
    cyclooctane 0.23
    cyclopentanol 7.33
    tetrahydropyran 10.7
    tert-amyl methyl ether 4.64
    2,5,8-trioxanonane 19.29
    1-hexene 1.7
    2-isopropoxyethanol 8.74
    2,2,2-trifluoroethanol 5.06
    methyl butyrate 8.77

    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