tert-Butylchromenamido fluorobenzyl methanesulfonamide

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  • Identifiers

    CAS number
    1225570-30-8

    Molecular formula
    C22H25FN2O4S

    SMILES
    CC(C)(C)C1=CC2=C(C=C1)C=C(CO2)C(=O)NCC3=CC(=C(C=C3)NS(=O)(=O)C)F

    Safety labels

  • Odor profile

    Fragrance
    Odorless 51.89%
    Savory 30.78%
    Fruity 27.91%
    Cooked 26.26%
    Meaty 26.1%
    Grape 22.94%
    Cooling 22.12%
    Roasted 21.91%
    Fatty 18.61%
    Milky 18.21%

     

    Flavor
    Bitter 87.03%
    Odorless 30.48%
    Bland 24.16%
    Cedarleaf 19.7%
    Nitrile 19.37%
    Lovage 18.77%
    Broom 18.63%
    Heather 18.59%
    Sweet-like 18.51%
    Very strong 18.36%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.39 (neutral)

    Molecular weight
    432.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    833°C

    Flash point

    • 272.95 ˚C est.

  • Synonyms

    • Epiglossier AP-1
    • tert-Butylchromenamido fluorobenzyl methanesulfonamide
    • UNII-R80G40F5NQ
    • R80G40F5NQ
    • t-Butylchromenamido fluorobenzyl methanesulfonamide
    • 1225570-30-8
    • t-Butylchromenamido fluorobenzyl methanesulfonamide [INCI]
    • 2H-1-Benzopyran-3-carboxamide, 7-(1,1-dimethylethyl)-N-((3-fluoro-4-((methylsulfonyl)amino)phenyl)methyl)-
    • DTXSID60153642
    • RefChem:188233
    • DTXCID9076133
    • Q27287940
    • 7-tert-Butyl-N-{[3-fluoro-4-(methanesulfonamido)phenyl]methyl}-2H-1-benzopyran-3-carboxamide
    • 1225570-30-8

  • Applications

    tert-Butylchromenamido fluorobenzyl methanesulfonamide (CAS 1225570-30-8) is primarily used as a synthetic building block and intermediate in chemical manufacturing. In pharmaceutical development, it may serve as a scaffold or precursor for more complex therapeutics; in agrochemical research, it is evaluated as an intermediate for novel active ingredients. In coatings, inks, and related formulations, it can function as a specialty building block to tailor resin properties or enable functionalization. In polymers and plastics, it may be employed as a functional monomer or additive to influence material performance. In laboratory and early-stage research, it is used as a reference material and for method development and structure-activity exploration, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.51
    methanol 17.44
    isopropanol 5.01
    water 0.01
    ethyl acetate 8.34
    n-propanol 7.23
    acetone 58.85
    n-butanol 4.63
    acetonitrile 16.89
    DMF 73.62
    toluene 0.75
    isobutanol 3.2
    1,4-dioxane 26.82
    methyl acetate 15.37
    THF 108.29
    2-butanone 39.26
    n-pentanol 3.95
    sec-butanol 3.8
    n-hexane 0.01
    ethylene glycol 1.52
    NMP 41.36
    cyclohexane 0.03
    DMSO 103.44
    n-butyl acetate 5.9
    n-octanol 2.58
    chloroform 14.63
    n-propyl acetate 8.05
    acetic acid 20.85
    dichloromethane 13.58
    cyclohexanone 38.47
    propylene glycol 4.35
    isopropyl acetate 4.24
    DMAc 123.36
    2-ethoxyethanol 30.4
    isopentanol 3.01
    n-heptane 0.02
    ethyl formate 17.83
    1,2-dichloroethane 7.06
    n-hexanol 1.84
    2-methoxyethanol 47.12
    isobutyl acetate 4.02
    tetrachloromethane 0.39
    n-pentyl acetate 5.73
    transcutol 46.02
    n-heptanol 2.08
    ethylbenzene 0.34
    MIBK 5.98
    2-propoxyethanol 22.27
    tert-butanol 3.47
    MTBE 1.83
    2-butoxyethanol 13.89
    propionic acid 5.57
    o-xylene 0.4
    formic acid 9.84
    diethyl ether 1.75
    m-xylene 0.34
    p-xylene 0.74
    chlorobenzene 2.38
    dimethyl carbonate 5.3
    n-octane 0.02
    formamide 19.47
    cyclopentanone 71.3
    2-pentanone 16.24
    anisole 5.36
    cyclopentyl methyl ether 3.84
    gamma-butyrolactone 49.3
    1-methoxy-2-propanol 23.15
    pyridine 24.11
    3-pentanone 7.64
    furfural 44.5
    n-dodecane 0.03
    diethylene glycol 13.99
    diisopropyl ether 0.22
    tert-amyl alcohol 2.71
    acetylacetone 28.3
    n-hexadecane 0.04
    acetophenone 9.77
    methyl propionate 8.24
    isopentyl acetate 5.48
    trichloroethylene 23.12
    n-nonanol 2.65
    cyclohexanol 1.93
    benzyl alcohol 7.14
    2-ethylhexanol 1.04
    isooctanol 1.6
    dipropyl ether 1.37
    1,2-dichlorobenzene 2.15
    ethyl lactate 5.87
    propylene carbonate 15.62
    n-methylformamide 29.27
    2-pentanol 1.13
    n-pentane 0.01
    1-propoxy-2-propanol 11.14
    1-methoxy-2-propyl acetate 10.35
    2-(2-methoxypropoxy) propanol 15.55
    mesitylene 0.17
    ε-caprolactone 22.83
    p-cymene 0.41
    epichlorohydrin 60.35
    1,1,1-trichloroethane 3.24
    2-aminoethanol 4.76
    morpholine-4-carbaldehyde 58.77
    sulfolane 45.0
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 14.33
    n-hexyl acetate 6.81
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 20.82
    sec-butyl acetate 3.48
    tert-butyl acetate 4.02
    decalin 0.02
    glycerin 6.52
    diglyme 46.29
    acrylic acid 5.93
    isopropyl myristate 2.21
    n-butyric acid 9.94
    acetyl acetate 6.3
    di(2-ethylhexyl) phthalate 4.58
    ethyl propionate 4.7
    nitromethane 72.16
    1,2-diethoxyethane 11.48
    benzonitrile 8.85
    trioctyl phosphate 2.24
    1-bromopropane 1.53
    gamma-valerolactone 115.94
    n-decanol 1.76
    triethyl phosphate 2.71
    4-methyl-2-pentanol 0.76
    propionitrile 8.13
    vinylene carbonate 15.19
    1,1,2-trichlorotrifluoroethane 30.25
    DMS 5.14
    cumene 0.24
    2-octanol 1.16
    2-hexanone 15.09
    octyl acetate 3.68
    limonene 0.57
    1,2-dimethoxyethane 63.55
    ethyl orthosilicate 2.38
    tributyl phosphate 3.15
    diacetone alcohol 11.48
    N,N-dimethylaniline 2.52
    acrylonitrile 14.73
    aniline 3.09
    1,3-propanediol 10.18
    bromobenzene 1.6
    dibromomethane 5.06
    1,1,2,2-tetrachloroethane 15.62
    2-methyl-cyclohexyl acetate 5.26
    tetrabutyl urea 7.27
    diisobutyl methanol 0.6
    2-phenylethanol 5.64
    styrene 0.61
    dioctyl adipate 5.66
    dimethyl sulfate 8.1
    ethyl butyrate 5.15
    methyl lactate 7.94
    butyl lactate 7.14
    diethyl carbonate 3.51
    propanediol butyl ether 12.19
    triethyl orthoformate 4.21
    p-tert-butyltoluene 0.35
    methyl 4-tert-butylbenzoate 8.07
    morpholine 37.55
    tert-butylamine 0.71
    n-dodecanol 1.11
    dimethoxymethane 33.39
    ethylene carbonate 11.61
    cyrene 19.78
    2-ethoxyethyl acetate 12.77
    2-ethylhexyl acetate 3.67
    1,2,4-trichlorobenzene 3.85
    4-methylpyridine 14.9
    dibutyl ether 2.2
    2,6-dimethyl-4-heptanol 0.6
    DEF 14.89
    dimethyl isosorbide 27.32
    tetrachloroethylene 5.33
    eugenol 10.65
    triacetin 10.06
    span 80 8.59
    1,4-butanediol 4.59
    1,1-dichloroethane 4.8
    2-methyl-1-pentanol 2.6
    methyl formate 25.78
    2-methyl-1-butanol 2.7
    n-decane 0.05
    butyronitrile 8.98
    3,7-dimethyl-1-octanol 1.95
    1-chlorooctane 0.6
    1-chlorotetradecane 0.24
    n-nonane 0.04
    undecane 0.04
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 4.61
    tetrahydropyran 10.51
    tert-amyl methyl ether 1.36
    2,5,8-trioxanonane 32.01
    1-hexene 0.12
    2-isopropoxyethanol 13.07
    2,2,2-trifluoroethanol 4.84
    methyl butyrate 11.04

    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