2-Anthracenesulfonic acid, 1-amino-4-((4-((2-bromo-1-oxo-2-propen-1-yl)amino)-2-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)

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  • Identifiers

    CAS number
    70209-99-3

    Molecular formula
    C23H14BrN3Na2O9S2

    SMILES
    C=C(C(=O)NC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])Br.[Na+].[Na+]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 82.11%
    Savory 21.97%
    Cooked 21.06%
    Bitter 19.15%
    Grape 16.06%
    Burnt 15.73%
    Milky 13.95%
    Cooling 13.64%
    Clean 12.35%
    Fruity 12.29%

     

    Flavor
    Bitter 92.24%
    Odorless 36.71%
    Bland 21.37%
    Nitrile 19.35%
    Sweet-like 17.57%
    Very strong 17.5%
    Taco 17.43%
    Bread crust 17.36%
    Indole 17.21%
    Cedarleaf 17.04%

     

    Odor impact est.
    Odorless

  • Properties

    pKa est.
    1.06 (strong acid)

    Molecular weight
    666.4 g/mol

    Flash point

    • 354.24 ˚C est.

  • Synonyms

    • 70209-99-3
    • EINECS 274-397-6
    • DTXSID20889995
    • Reactive Blue 69
    • 2-Anthracenesulfonic acid, 1-amino-4-((4-((2-bromo-1-oxo-2-propen-1-yl)amino)-2-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)
    • 2-Anthracenesulfonic acid, 1-amino-4-[[4-[(2-bromo-1-oxo-2-propen-1-yl)amino]-2-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)
    • RefChem:85451
    • 59800-32-7
    • DTXCID101078906
    • 611-890-0
    • 2-Anthracenesulfonic acid, 1-amino-4-((4-((2-bromo-1-oxo-2-propenyl)amino)-2-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, disodium salt
    • 2-Anthracenesulfonic acid, 1-amino-4-[[4-[(2-bromo-1-oxo-2-propenyl)amino]-2-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, disodium salt
    • C.I.Reactive Blue 69
    • SCHEMBL15901552
    • SCHEMBL29462119
    • NS00062010
    • Disodium 1-amino-4-((4-((2-bromo-1-oxoallyl)amino)-2-sulphonatophenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
    • Disodium 1-amino-4-[4-(2-bromoprop-2-enamido)-2-sulfonatoanilino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
    • Sodium 1-amino-4-((4-(2-bromoacrylamido)-2-sulfonatophenyl)amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
    • Sodium1-amino-4-((4-(2-bromoacrylamido)-2-sulfonatophenyl)amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
    • 70209-99-3

  • Applications

    Practically, this compound is often used as an intermediate in the synthesis of anthracene-based colorants, particularly for textile dyes and waterborne coating formulations; the sodium sulfonate groups confer water solubility and dispersibility in aqueous dye systems; the vinyl bromide moiety provides a handle for covalent attachment to polymers or for crosslinking in polymerizable dye formulations (as a monomer or comonomer); it can also serve as a fluorescent dye or marker in analytical or sensing applications due to the anthracene core; and it may be explored for use in organic optoelectronic materials or coatings where dye functionality is advantageous.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.81
    methanol 0.88
    isopropanol 0.37
    water 0.0
    ethyl acetate 1.1
    n-propanol 0.71
    acetone 2.21
    n-butanol 0.42
    acetonitrile 0.51
    DMF 11.25
    toluene 0.17
    isobutanol 0.27
    1,4-dioxane 2.34
    methyl acetate 1.47
    THF 8.05
    2-butanone 3.66
    n-pentanol 0.21
    sec-butanol 0.42
    n-hexane 0.0
    ethylene glycol 0.26
    NMP 14.09
    cyclohexane 0.01
    DMSO 6.36
    n-butyl acetate 0.9
    n-octanol 0.18
    chloroform 0.81
    n-propyl acetate 0.72
    acetic acid 1.39
    dichloromethane 0.75
    cyclohexanone 4.12
    propylene glycol 0.46
    isopropyl acetate 0.58
    DMAc 15.46
    2-ethoxyethanol 1.64
    isopentanol 0.21
    n-heptane 0.0
    ethyl formate 1.33
    1,2-dichloroethane 0.45
    n-hexanol 0.17
    2-methoxyethanol 4.49
    isobutyl acetate 0.22
    tetrachloromethane 0.04
    n-pentyl acetate 0.75
    transcutol 2.26
    n-heptanol 0.21
    ethylbenzene 0.05
    MIBK 0.47
    2-propoxyethanol 2.39
    tert-butanol 0.2
    MTBE 0.21
    2-butoxyethanol 1.74
    propionic acid 1.0
    o-xylene 0.08
    formic acid 1.09
    diethyl ether 0.41
    m-xylene 0.06
    p-xylene 0.06
    chlorobenzene 0.16
    dimethyl carbonate 1.14
    n-octane 0.0
    formamide 2.13
    cyclopentanone 8.27
    2-pentanone 1.63
    anisole 0.3
    cyclopentyl methyl ether 0.61
    gamma-butyrolactone 7.65
    1-methoxy-2-propanol 2.49
    pyridine 2.92
    3-pentanone 1.18
    furfural 5.55
    n-dodecane 0.0
    diethylene glycol 1.32
    diisopropyl ether 0.03
    tert-amyl alcohol 0.26
    acetylacetone 2.11
    n-hexadecane 0.0
    acetophenone 0.66
    methyl propionate 1.73
    isopentyl acetate 0.51
    trichloroethylene 1.36
    n-nonanol 0.21
    cyclohexanol 0.26
    benzyl alcohol 0.42
    2-ethylhexanol 0.1
    isooctanol 0.13
    dipropyl ether 0.25
    1,2-dichlorobenzene 0.11
    ethyl lactate 0.67
    propylene carbonate 2.01
    n-methylformamide 4.06
    2-pentanol 0.16
    n-pentane 0.01
    1-propoxy-2-propanol 1.44
    1-methoxy-2-propyl acetate 1.52
    2-(2-methoxypropoxy) propanol 1.51
    mesitylene 0.02
    ε-caprolactone 3.52
    p-cymene 0.04
    epichlorohydrin 4.63
    1,1,1-trichloroethane 0.18
    2-aminoethanol 0.63
    morpholine-4-carbaldehyde 9.64
    sulfolane 8.94
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.77
    n-hexyl acetate 0.67
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.78
    sec-butyl acetate 0.32
    tert-butyl acetate 0.43
    decalin 0.0
    glycerin 1.19
    diglyme 3.25
    acrylic acid 1.14
    isopropyl myristate 0.22
    n-butyric acid 1.25
    acetyl acetate 0.6
    di(2-ethylhexyl) phthalate 0.35
    ethyl propionate 0.72
    nitromethane 4.0
    1,2-diethoxyethane 0.7
    benzonitrile 0.46
    trioctyl phosphate 0.26
    1-bromopropane 0.21
    gamma-valerolactone 16.28
    n-decanol 0.14
    triethyl phosphate 0.29
    4-methyl-2-pentanol 0.06
    propionitrile 0.65
    vinylene carbonate 1.91
    1,1,2-trichlorotrifluoroethane 4.2
    DMS 0.73
    cumene 0.02
    2-octanol 0.13
    2-hexanone 1.01
    octyl acetate 0.41
    limonene 0.07
    1,2-dimethoxyethane 3.5
    ethyl orthosilicate 0.22
    tributyl phosphate 0.27
    diacetone alcohol 1.05
    N,N-dimethylaniline 0.18
    acrylonitrile 1.25
    aniline 0.41
    1,3-propanediol 1.08
    bromobenzene 0.11
    dibromomethane 0.33
    1,1,2,2-tetrachloroethane 0.95
    2-methyl-cyclohexyl acetate 0.37
    tetrabutyl urea 0.69
    diisobutyl methanol 0.04
    2-phenylethanol 0.4
    styrene 0.06
    dioctyl adipate 0.49
    dimethyl sulfate 1.86
    ethyl butyrate 0.69
    methyl lactate 1.68
    butyl lactate 0.97
    diethyl carbonate 0.42
    propanediol butyl ether 0.98
    triethyl orthoformate 0.48
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 0.78
    morpholine 3.98
    tert-butylamine 0.06
    n-dodecanol 0.09
    dimethoxymethane 3.58
    ethylene carbonate 1.32
    cyrene 1.85
    2-ethoxyethyl acetate 1.49
    2-ethylhexyl acetate 0.38
    1,2,4-trichlorobenzene 0.23
    4-methylpyridine 1.66
    dibutyl ether 0.19
    2,6-dimethyl-4-heptanol 0.04
    DEF 2.78
    dimethyl isosorbide 2.12
    tetrachloroethylene 0.45
    eugenol 1.05
    triacetin 0.89
    span 80 1.0
    1,4-butanediol 0.25
    1,1-dichloroethane 0.31
    2-methyl-1-pentanol 0.14
    methyl formate 2.58
    2-methyl-1-butanol 0.26
    n-decane 0.01
    butyronitrile 0.57
    3,7-dimethyl-1-octanol 0.1
    1-chlorooctane 0.05
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.58
    tetrahydropyran 1.33
    tert-amyl methyl ether 0.23
    2,5,8-trioxanonane 2.21
    1-hexene 0.03
    2-isopropoxyethanol 0.67
    2,2,2-trifluoroethanol 0.55
    methyl butyrate 1.15

    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