Diphenyl acetamidotrichloroethyl fluoronitrophenyl thiourea

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  • Identifiers

    CAS number
    905973-89-9

    Molecular formula
    C23H18Cl3FN4O3S

    SMILES
    C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC3=CC(=C(C=C3)F)[N+](=O)[O-]

    Safety labels

  • Odor profile

    Fragrance
    Odorless 52.59%
    Savory 35.68%
    Meaty 28.29%
    Cooling 26.63%
    Cooked 26.1%
    Fruity 24.98%
    Grape 23.06%
    Bitter 20.23%
    Cheesy 20.18%
    Ripe 19.33%

     

    Flavor
    Bitter 74.9%
    Odorless 45.61%
    Bland 27.63%
    Mild 23.29%
    Sweet-like 19.74%
    Nitrile 19.6%
    Cedarleaf 17.98%
    Oriental 17.89%
    Yeast 17.69%
    Broom 17.68%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    6.1

    pKa est.
    6.25 (neutral)

    Molecular weight
    555.8 g/mol

    Flash point

    • 233.28 ˚C est.

  • Synonyms

    • CGK733
    • 905973-89-9
    • CGK 733
    • CGK-733
    • ATM/ATR Kinase Inhibitor
    • Diphenyl acetamidotrichloroethyl fluoronitrophenyl thiourea
    • L3DGZ99QYM
    • 2,2-diphenyl-N-(2,2,2-trichloro-1-{[(4-fluoro-3-nitrophenyl)carbamothioyl]amino}ethyl)acetamide
    • DTXSID30424997
    • Benzeneacetamide, alpha-phenyl-N-(2,2,2-trichloro-1-((((4-fluoro-3-nitrophenyl)amino)thioxomethyl)amino)ethyl)-
    • 2,2-diphenyl-N-(2,2,2-trichloro-1-(((4-fluoro-3-nitrophenyl)carbamothioyl)amino)ethyl)acetamide
    • RefChem:920404
    • DTXCID50375831
    • 2,2-Diphenyl-N-(2,2,2-trichloro-1-(3-(4-fluoro-3-nitrophenyl)thioureido)ethyl)acetamide
    • 2,2-Diphenyl-n-(2,2,2-trichloro-1-[3-(4-fluoro-3-nitrophenyl)thioureido]ethyl)acetamide
    • 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide
    • MFCD09038682
    • CHEMBL1221601
    • UNII-L3DGZ99QYM
    • C23H18Cl3FN4O3S
    • 2,2-Diphenyl-N-{2,2,2-trichloro-1-[3-(4-fluoro-3-nitrophenyl)thioureido]ethyl}acetamide
    • ATM/ATR Kinase
    • GTPL5929
    • orb1307379
    • SCHEMBL1980806
    • CHEBI:91739
    • CGK733?
    • EX-A177
    • GLXC-05475
    • HMS3229A08
    • HMS3269H19
    • HMS3413N03
    • HMS3653M09
    • HMS3673C03
    • HMS3677N03
    • Diphenyl acetamidotrichloroethyl fluoronitrophenyl thiourea [INCI]
    • BDBM50324675
    • s7136
    • AKOS024457213
    • CCG-206811
    • CS-1322
    • SDCCGSBI-0086726.P004
    • CGK733, >=98% (HPLC), solid
    • NCGC00165778-01
    • NCGC00165778-02
    • NCGC00165778-03
    • NCGC00165778-12
    • AC-32823
    • AS-16938
    • DA-34984
    • HY-15520
    • SW219619-1
    • BRD-A50737080-001-01-4
    • BRD-A50737080-001-02-2
    • BRD-A50737080-001-03-0
    • BRD-A50737080-001-05-5
    • BRD-A50737080-001-06-3
    • Q27074592
    • 2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitro-phenyl)carbamothioylamino]ethyl]acetamide
    • 2,2-Diphenyl-N-{2,2,2-trichloro-1-[3-(4-fluoro-3-nitro-phenyl)-thioureido]- ethyl}-acetamide
    • BENZENEACETAMIDE, .ALPHA.-PHENYL-N-(2,2,2-TRICHLORO-1-((((4-FLUORO-3-NITROPHENYL)AMINO)THIOXOMETHYL)AMINO)ETHYL)-
    • 905973-89-9

  • Applications

    Diphenyl acetamidotrichloroethyl fluoronitrophenyl thiourea (CAS 905973-89-9) is primarily encountered as an advanced organic synthesis intermediate, used as a building block in multi-step routes to specialty chemicals. In practice, it may be used as a building block for pharmaceutical and agrochemical development, as well as in the synthesis of dye and pigment precursors for coatings and inks, and it may serve as a precursor or crosslinking component in polymer and plastics formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.38
    methanol 3.07
    isopropanol 1.83
    water 0.0
    ethyl acetate 3.89
    n-propanol 3.48
    acetone 11.6
    n-butanol 2.1
    acetonitrile 1.88
    DMF 60.3
    toluene 0.77
    isobutanol 1.58
    1,4-dioxane 5.75
    methyl acetate 5.67
    THF 53.02
    2-butanone 16.38
    n-pentanol 1.75
    sec-butanol 2.69
    n-hexane 0.01
    ethylene glycol 0.73
    NMP 61.89
    cyclohexane 0.01
    DMSO 23.89
    n-butyl acetate 3.3
    n-octanol 0.94
    chloroform 6.27
    n-propyl acetate 3.74
    acetic acid 7.24
    dichloromethane 5.34
    cyclohexanone 18.28
    propylene glycol 3.25
    isopropyl acetate 2.51
    DMAc 92.77
    2-ethoxyethanol 9.71
    isopentanol 1.41
    n-heptane 0.02
    ethyl formate 4.67
    1,2-dichloroethane 2.34
    n-hexanol 0.96
    2-methoxyethanol 17.88
    isobutyl acetate 1.64
    tetrachloromethane 0.16
    n-pentyl acetate 3.56
    transcutol 14.88
    n-heptanol 1.07
    ethylbenzene 0.33
    MIBK 2.87
    2-propoxyethanol 10.31
    tert-butanol 1.29
    MTBE 1.41
    2-butoxyethanol 7.5
    propionic acid 3.98
    o-xylene 0.39
    formic acid 3.23
    diethyl ether 1.13
    m-xylene 0.33
    p-xylene 0.42
    chlorobenzene 1.0
    dimethyl carbonate 4.19
    n-octane 0.01
    formamide 5.27
    cyclopentanone 42.22
    2-pentanone 7.95
    anisole 3.05
    cyclopentyl methyl ether 3.11
    gamma-butyrolactone 32.3
    1-methoxy-2-propanol 14.14
    pyridine 12.3
    3-pentanone 4.69
    furfural 25.87
    n-dodecane 0.02
    diethylene glycol 5.29
    diisopropyl ether 0.15
    tert-amyl alcohol 2.02
    acetylacetone 11.67
    n-hexadecane 0.02
    acetophenone 5.46
    methyl propionate 6.02
    isopentyl acetate 2.71
    trichloroethylene 11.76
    n-nonanol 1.03
    cyclohexanol 1.28
    benzyl alcohol 3.7
    2-ethylhexanol 0.65
    isooctanol 0.8
    dipropyl ether 1.24
    1,2-dichlorobenzene 0.97
    ethyl lactate 4.5
    propylene carbonate 10.62
    n-methylformamide 13.62
    2-pentanol 0.97
    n-pentane 0.01
    1-propoxy-2-propanol 7.88
    1-methoxy-2-propyl acetate 8.12
    2-(2-methoxypropoxy) propanol 9.43
    mesitylene 0.12
    ε-caprolactone 15.39
    p-cymene 0.29
    epichlorohydrin 28.53
    1,1,1-trichloroethane 1.49
    2-aminoethanol 2.54
    morpholine-4-carbaldehyde 37.94
    sulfolane 43.11
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 8.68
    n-hexyl acetate 3.25
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 9.63
    sec-butyl acetate 2.17
    tert-butyl acetate 2.64
    decalin 0.01
    glycerin 5.76
    diglyme 17.79
    acrylic acid 4.61
    isopropyl myristate 1.18
    n-butyric acid 5.11
    acetyl acetate 2.58
    di(2-ethylhexyl) phthalate 2.21
    ethyl propionate 3.18
    nitromethane 17.78
    1,2-diethoxyethane 3.96
    benzonitrile 3.16
    trioctyl phosphate 1.29
    1-bromopropane 1.01
    gamma-valerolactone 66.62
    n-decanol 0.68
    triethyl phosphate 1.57
    4-methyl-2-pentanol 0.48
    propionitrile 2.2
    vinylene carbonate 8.53
    1,1,2-trichlorotrifluoroethane 27.25
    DMS 3.3
    cumene 0.19
    2-octanol 0.71
    2-hexanone 6.2
    octyl acetate 1.92
    limonene 0.43
    1,2-dimethoxyethane 18.05
    ethyl orthosilicate 1.32
    tributyl phosphate 1.45
    diacetone alcohol 6.97
    N,N-dimethylaniline 2.0
    acrylonitrile 4.34
    aniline 2.04
    1,3-propanediol 3.63
    bromobenzene 0.7
    dibromomethane 2.01
    1,1,2,2-tetrachloroethane 7.83
    2-methyl-cyclohexyl acetate 2.79
    tetrabutyl urea 3.72
    diisobutyl methanol 0.36
    2-phenylethanol 2.84
    styrene 0.47
    dioctyl adipate 3.13
    dimethyl sulfate 9.27
    ethyl butyrate 3.21
    methyl lactate 8.77
    butyl lactate 5.74
    diethyl carbonate 1.82
    propanediol butyl ether 7.43
    triethyl orthoformate 2.7
    p-tert-butyltoluene 0.26
    methyl 4-tert-butylbenzoate 5.84
    morpholine 13.19
    tert-butylamine 0.36
    n-dodecanol 0.43
    dimethoxymethane 16.36
    ethylene carbonate 5.22
    cyrene 14.07
    2-ethoxyethyl acetate 7.21
    2-ethylhexyl acetate 1.95
    1,2,4-trichlorobenzene 2.02
    4-methylpyridine 9.09
    dibutyl ether 1.08
    2,6-dimethyl-4-heptanol 0.36
    DEF 11.07
    dimethyl isosorbide 15.21
    tetrachloroethylene 2.9
    eugenol 7.42
    triacetin 6.06
    span 80 6.64
    1,4-butanediol 1.32
    1,1-dichloroethane 2.1
    2-methyl-1-pentanol 1.34
    methyl formate 9.7
    2-methyl-1-butanol 1.8
    n-decane 0.03
    butyronitrile 2.31
    3,7-dimethyl-1-octanol 0.8
    1-chlorooctane 0.28
    1-chlorotetradecane 0.09
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 3.05
    tetrahydropyran 4.02
    tert-amyl methyl ether 1.61
    2,5,8-trioxanonane 12.72
    1-hexene 0.16
    2-isopropoxyethanol 4.85
    2,2,2-trifluoroethanol 2.06
    methyl butyrate 5.78

    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