4-Fluoro-6-methyl-1,3-benzenediamine sulfate hydrate (1:1:1)

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  • Identifiers

    CAS number
    173994-76-8

    Molecular formula
    C7H13FN2O5S

    SMILES
    CC1=CC(=C(C=C1N)N)F.O.OS(=O)(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 32.97%
    Burnt 32.85%
    Meaty 31.61%
    Phenolic 28.24%
    Animal 27.76%
    Fishy 25.38%
    Cheesy 25.13%
    Smoky 24.64%
    Ripe 24.06%
    Roasted 22.47%

     

    Flavor
    Bitter 35.65%
    Mild 30.45%
    Meaty 27.71%
    Roasted 24.77%
    Odorless 23.97%
    Very strong 21.58%
    Indole 21.18%
    Scallion 20.77%
    Orange flower 20.61%
    Soybean 20.43%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    3.37 (weak acid)

    Molecular weight
    256.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    253°C

    Flash point

    • 126.95 ˚C est.

  • Synonyms

    • SCHEMBL687086
    • DTXSID201015735
    • 4-Fluoro-6-methyl-1,3-benzenediamine sulfate hydrate (1:1:1)
    • 173994-76-8
    • Sulfuric acid--4-fluoro-6-methylbenzene-1,3-diamine--water (1/1/1)
    • 173994-76-8

  • Applications

    4-Fluoro-6-methyl-1,3-benzenediamine sulfate hydrate (1:1:1), CAS 173994-76-8, is principally used as an intermediate in colorant chemistry, participating in the synthesis of azo dyes and pigments for textiles, coatings, and inks; as a building block in specialty polymers and resin formulations for coatings and plastics; may be used as a reactive intermediate in epoxy or adhesive formulations; used as a synthetic intermediate in pharmaceutical and agrochemical research; and may be employed in cosmetic colorant applications such as hair dye chemistry, depending on formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 35.25
    methanol 57.61
    isopropanol 22.07
    water 11.44
    ethyl acetate 23.13
    n-propanol 21.61
    acetone 89.3
    n-butanol 16.68
    acetonitrile 31.5
    DMF 74.79
    toluene 2.17
    isobutanol 12.3
    1,4-dioxane 78.83
    methyl acetate 36.4
    THF 215.51
    2-butanone 54.66
    n-pentanol 12.56
    sec-butanol 14.61
    n-hexane 0.51
    ethylene glycol 24.12
    NMP 46.19
    cyclohexane 0.22
    DMSO 181.42
    n-butyl acetate 12.58
    n-octanol 10.86
    chloroform 12.61
    n-propyl acetate 10.21
    acetic acid 45.46
    dichloromethane 10.6
    cyclohexanone 31.46
    propylene glycol 17.13
    isopropyl acetate 11.13
    DMAc 79.59
    2-ethoxyethanol 47.05
    isopentanol 15.38
    n-heptane 0.94
    ethyl formate 27.71
    1,2-dichloroethane 9.93
    n-hexanol 19.88
    2-methoxyethanol 82.95
    isobutyl acetate 5.94
    tetrachloromethane 4.85
    n-pentyl acetate 11.55
    transcutol 45.62
    n-heptanol 15.11
    ethylbenzene 2.42
    MIBK 15.9
    2-propoxyethanol 52.85
    tert-butanol 29.48
    MTBE 17.3
    2-butoxyethanol 33.1
    propionic acid 22.84
    o-xylene 3.32
    formic acid 68.12
    diethyl ether 12.6
    m-xylene 3.46
    p-xylene 3.65
    chlorobenzene 4.77
    dimethyl carbonate 13.39
    n-octane 0.58
    formamide 82.78
    cyclopentanone 78.25
    2-pentanone 29.01
    anisole 11.97
    cyclopentyl methyl ether 20.07
    gamma-butyrolactone 83.89
    1-methoxy-2-propanol 44.83
    pyridine 18.85
    3-pentanone 17.95
    furfural 63.0
    n-dodecane 0.46
    diethylene glycol 57.43
    diisopropyl ether 3.36
    tert-amyl alcohol 21.01
    acetylacetone 37.33
    n-hexadecane 0.51
    acetophenone 13.35
    methyl propionate 21.26
    isopentyl acetate 12.3
    trichloroethylene 21.01
    n-nonanol 9.91
    cyclohexanol 7.39
    benzyl alcohol 11.99
    2-ethylhexanol 10.56
    isooctanol 11.7
    dipropyl ether 7.87
    1,2-dichlorobenzene 5.99
    ethyl lactate 11.31
    propylene carbonate 26.27
    n-methylformamide 53.59
    2-pentanol 9.12
    n-pentane 0.4
    1-propoxy-2-propanol 28.46
    1-methoxy-2-propyl acetate 20.9
    2-(2-methoxypropoxy) propanol 23.64
    mesitylene 2.65
    ε-caprolactone 24.62
    p-cymene 3.92
    epichlorohydrin 72.72
    1,1,1-trichloroethane 11.08
    2-aminoethanol 31.54
    morpholine-4-carbaldehyde 52.78
    sulfolane 77.38
    2,2,4-trimethylpentane 0.54
    2-methyltetrahydrofuran 50.37
    n-hexyl acetate 14.21
    isooctane 0.53
    2-(2-butoxyethoxy)ethanol 32.24
    sec-butyl acetate 6.32
    tert-butyl acetate 16.25
    decalin 0.45
    glycerin 37.66
    diglyme 56.4
    acrylic acid 23.11
    isopropyl myristate 5.38
    n-butyric acid 23.83
    acetyl acetate 13.79
    di(2-ethylhexyl) phthalate 8.8
    ethyl propionate 9.53
    nitromethane 110.03
    1,2-diethoxyethane 14.94
    benzonitrile 10.16
    trioctyl phosphate 7.43
    1-bromopropane 4.11
    gamma-valerolactone 84.23
    n-decanol 7.21
    triethyl phosphate 8.03
    4-methyl-2-pentanol 8.17
    propionitrile 13.66
    vinylene carbonate 20.69
    1,1,2-trichlorotrifluoroethane 44.32
    DMS 12.22
    cumene 2.77
    2-octanol 9.09
    2-hexanone 16.65
    octyl acetate 8.52
    limonene 4.83
    1,2-dimethoxyethane 70.05
    ethyl orthosilicate 7.69
    tributyl phosphate 6.98
    diacetone alcohol 31.16
    N,N-dimethylaniline 9.06
    acrylonitrile 20.74
    aniline 7.48
    1,3-propanediol 39.87
    bromobenzene 3.4
    dibromomethane 6.54
    1,1,2,2-tetrachloroethane 17.2
    2-methyl-cyclohexyl acetate 10.19
    tetrabutyl urea 10.41
    diisobutyl methanol 6.83
    2-phenylethanol 18.4
    styrene 2.04
    dioctyl adipate 8.31
    dimethyl sulfate 31.98
    ethyl butyrate 10.08
    methyl lactate 18.91
    butyl lactate 12.75
    diethyl carbonate 7.31
    propanediol butyl ether 22.45
    triethyl orthoformate 8.19
    p-tert-butyltoluene 3.98
    methyl 4-tert-butylbenzoate 18.7
    morpholine 56.77
    tert-butylamine 10.1
    n-dodecanol 5.13
    dimethoxymethane 56.66
    ethylene carbonate 15.75
    cyrene 26.96
    2-ethoxyethyl acetate 19.23
    2-ethylhexyl acetate 8.61
    1,2,4-trichlorobenzene 7.73
    4-methylpyridine 15.81
    dibutyl ether 5.34
    2,6-dimethyl-4-heptanol 6.83
    DEF 21.43
    dimethyl isosorbide 38.35
    tetrachloroethylene 13.29
    eugenol 21.9
    triacetin 14.0
    span 80 18.2
    1,4-butanediol 17.72
    1,1-dichloroethane 9.39
    2-methyl-1-pentanol 12.2
    methyl formate 55.46
    2-methyl-1-butanol 12.45
    n-decane 0.76
    butyronitrile 13.11
    3,7-dimethyl-1-octanol 8.76
    1-chlorooctane 3.55
    1-chlorotetradecane 1.35
    n-nonane 0.67
    undecane 0.58
    tert-butylcyclohexane 0.71
    cyclooctane 0.19
    cyclopentanol 16.67
    tetrahydropyran 22.78
    tert-amyl methyl ether 12.44
    2,5,8-trioxanonane 40.82
    1-hexene 2.01
    2-isopropoxyethanol 27.56
    2,2,2-trifluoroethanol 31.97
    methyl butyrate 14.19

    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