1,1-Dichloro-1-nitroethane

Overview IFRA Request a quote

  • Identifiers

    CAS number
    594-72-9

    Molecular formula
    C2H3Cl2NO2

    SMILES
    CC([N+](=O)[O-])(Cl)Cl

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 56.57%
    Sweet 40.74%
    Creamy 21.3%
    Musk 21.02%
    Milky 19.93%
    Fatty 19.21%
    Buttery 18.98%
    Dry 18.61%
    Powdery 16.84%
    Clean 15.22%

     

    Flavor
    Odorless 52.25%
    Mild 24.96%
    Bland 24.62%
    Bitter 24.59%
    Sweet-like 20.16%
    Yeast 19.09%
    Nitrile 18.77%
    Mousy 18.75%
    Bread crust 18.52%
    Scallion 18.48%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    5.29 (weak acid)

    Molecular weight
    143.95 g/mol

    Boiling point

    • 255 °F at 760 mmHg (NTP, 1992)
    • 124 °C
    • 255 °F

    Flash point

    • 41.94 ˚C est.
    • 168 °F (NTP, 1992)
    • 76 °C
    • 76 °C (168 °F) (OPEN CUP)
    • 57.8 °C c.c.
    • 168 °F
    • 136 °F

    Solubility expt.

    • 1 to 10 mg/mL at 66 °F (NTP, 1992)
    • 0.25 ML/100 ML WATER AT 20 °C
    • Solubility in water at 20 °C: very poor
    • 0.3%

  • Synonyms

    • 1,1-DICHLORO-1-NITROETHANE
    • Ethide
    • Dichloronitroethane
    • 594-72-9
    • Dichloro-1-nitroethane
    • Ethane, 1,1-dichloro-1-nitro-
    • Caswell No. 313
    • 1,1-Dicloro-1-nitroetano
    • 1,1-Dichlor-1-nitroaethan
    • CCRIS 6016
    • HSDB 1571
    • UNII-1GV6MXB8TD
    • 1GV6MXB8TD
    • NSC 6283
    • EINECS 209-854-0
    • UN2650
    • 1,1-Dichloor-1-nitroethaan
    • 1-Nitro-1,1-dichloroethane
    • EPA Pesticide Chemical Code 029701
    • BRN 1751184
    • DTXSID4021638
    • Ethane,1,1-dichloro-1-nitro-
    • AI3-00028
    • NSC-6283
    • DTXCID401638
    • 4-01-00-00173 (Beilstein Handbook Reference)
    • UN 2650
    • 1,1-DICHLORO-1-NITROETHANE [HSDB]
    • 1,1-Dichloor-1-nitroethaan [Dutch]
    • 1,1-Dichlor-1-nitroaethan [German]
    • 1,1-Dicloro-1-nitroetano [Italian]
    • Dichloro1nitroethane
    • 1,1Dicloro1nitroetano
    • 1,1Dichlor1nitroaethan
    • 1,1Dichloor1nitroethaan
    • 1,1Dichloro1nitroethane
    • 1-Dichlor-1-nitroethan
    • WLN: WNXGG1
    • Ethane, 1,1dichloro1nitro
    • Ethane,1-dichloro-1-nitro-
    • 1,1-Dichloor-1-nitroeithaan
    • SCHEMBL500130
    • CHEMBL3182972
    • NSC6283
    • Tox21_201178
    • AKOS006271581
    • NCGC00248948-01
    • NCGC00258730-01
    • CAS-594-72-9
    • 1,1-Dichloro-1-nitroethane (ACGIH:OSHA)
    • NS00022468
    • 1,1-Dichloro-1-nitroethane [UN2650] [Poison]
    • Q20965319
    • 209-854-0

  • Applications

    1,1-Dichloro-1-nitroethane (CAS 594-72-9) is primarily used as an industrial intermediate in organic synthesis. It serves as a building block for the preparation of nitro- and chlorinated derivatives and is transformed in downstream routes to pharmaceutical and agrochemical intermediates. It can be manipulated to introduce nitrogen- and carbon-centered functionality, including reductions to amines or substitutions that enable further bond formation. In materials and coatings, it is used as a precursor to chlorinated nitroalkane derivatives that participate in polymer and coating formulations. It is also encountered in research and development programs for process development and the generation of new specialty chemicals, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 209.74
    methanol 310.63
    isopropanol 139.18
    water 55.51
    ethyl acetate 271.2
    n-propanol 147.45
    acetone 823.95
    n-butanol 126.75
    acetonitrile 579.78
    DMF 1546.44
    toluene 139.94
    isobutanol 118.1
    1,4-dioxane 451.72
    methyl acetate 455.75
    THF 428.18
    2-butanone 507.31
    n-pentanol 134.28
    sec-butanol 150.44
    n-hexane 29.33
    ethylene glycol 112.68
    NMP 1283.82
    cyclohexane 30.33
    DMSO 1266.6
    n-butyl acetate 159.18
    n-octanol 87.25
    chloroform 346.17
    n-propyl acetate 253.72
    acetic acid 316.57
    dichloromethane 507.71
    cyclohexanone 453.85
    propylene glycol 85.57
    isopropyl acetate 161.92
    DMAc 1427.66
    2-ethoxyethanol 367.11
    isopentanol 120.16
    n-heptane 24.63
    ethyl formate 324.02
    1,2-dichloroethane 373.66
    n-hexanol 91.07
    2-methoxyethanol 429.27
    isobutyl acetate 116.04
    tetrachloromethane 58.34
    n-pentyl acetate 116.97
    transcutol 566.83
    n-heptanol 60.98
    ethylbenzene 128.39
    MIBK 188.69
    2-propoxyethanol 204.46
    tert-butanol 174.9
    MTBE 234.64
    2-butoxyethanol 135.82
    propionic acid 175.6
    o-xylene 167.9
    formic acid 325.08
    diethyl ether 237.58
    m-xylene 125.5
    p-xylene 197.85
    chlorobenzene 153.26
    dimethyl carbonate 254.93
    n-octane 14.41
    formamide 637.57
    cyclopentanone 537.65
    2-pentanone 341.63
    anisole 378.72
    cyclopentyl methyl ether 228.94
    gamma-butyrolactone 598.59
    1-methoxy-2-propanol 291.85
    pyridine 391.0
    3-pentanone 356.66
    furfural 769.57
    n-dodecane 13.81
    diethylene glycol 193.76
    diisopropyl ether 79.23
    tert-amyl alcohol 185.41
    acetylacetone 501.71
    n-hexadecane 15.22
    acetophenone 449.2
    methyl propionate 306.57
    isopentyl acetate 123.3
    trichloroethylene 618.6
    n-nonanol 81.01
    cyclohexanol 129.36
    benzyl alcohol 238.44
    2-ethylhexanol 78.73
    isooctanol 53.67
    dipropyl ether 116.75
    1,2-dichlorobenzene 179.65
    ethyl lactate 146.18
    propylene carbonate 319.65
    n-methylformamide 666.83
    2-pentanol 109.03
    n-pentane 30.14
    1-propoxy-2-propanol 144.39
    1-methoxy-2-propyl acetate 183.03
    2-(2-methoxypropoxy) propanol 202.71
    mesitylene 90.09
    ε-caprolactone 357.08
    p-cymene 74.66
    epichlorohydrin 555.83
    1,1,1-trichloroethane 228.87
    2-aminoethanol 136.28
    morpholine-4-carbaldehyde 1069.73
    sulfolane 731.68
    2,2,4-trimethylpentane 22.2
    2-methyltetrahydrofuran 343.19
    n-hexyl acetate 156.44
    isooctane 12.78
    2-(2-butoxyethoxy)ethanol 213.85
    sec-butyl acetate 151.45
    tert-butyl acetate 179.73
    decalin 26.9
    glycerin 141.24
    diglyme 516.4
    acrylic acid 217.46
    isopropyl myristate 78.81
    n-butyric acid 158.18
    acetyl acetate 208.88
    di(2-ethylhexyl) phthalate 79.74
    ethyl propionate 241.47
    nitromethane 1269.74
    1,2-diethoxyethane 249.32
    benzonitrile 282.53
    trioctyl phosphate 56.72
    1-bromopropane 171.33
    gamma-valerolactone 796.79
    n-decanol 66.32
    triethyl phosphate 111.15
    4-methyl-2-pentanol 69.75
    propionitrile 264.31
    vinylene carbonate 364.75
    1,1,2-trichlorotrifluoroethane 378.76
    DMS 198.23
    cumene 101.28
    2-octanol 54.25
    2-hexanone 320.28
    octyl acetate 99.61
    limonene 98.69
    1,2-dimethoxyethane 768.68
    ethyl orthosilicate 94.83
    tributyl phosphate 80.95
    diacetone alcohol 222.47
    N,N-dimethylaniline 347.58
    acrylonitrile 427.13
    aniline 170.75
    1,3-propanediol 149.25
    bromobenzene 137.83
    dibromomethane 273.71
    1,1,2,2-tetrachloroethane 423.97
    2-methyl-cyclohexyl acetate 139.06
    tetrabutyl urea 144.48
    diisobutyl methanol 54.46
    2-phenylethanol 145.53
    styrene 159.46
    dioctyl adipate 133.54
    dimethyl sulfate 498.98
    ethyl butyrate 169.51
    methyl lactate 178.46
    butyl lactate 98.15
    diethyl carbonate 132.19
    propanediol butyl ether 135.5
    triethyl orthoformate 121.49
    p-tert-butyltoluene 67.42
    methyl 4-tert-butylbenzoate 194.06
    morpholine 425.97
    tert-butylamine 114.35
    n-dodecanol 54.81
    dimethoxymethane 599.6
    ethylene carbonate 249.91
    cyrene 294.28
    2-ethoxyethyl acetate 186.67
    2-ethylhexyl acetate 110.55
    1,2,4-trichlorobenzene 226.51
    4-methylpyridine 475.13
    dibutyl ether 113.63
    2,6-dimethyl-4-heptanol 54.46
    DEF 566.6
    dimethyl isosorbide 314.13
    tetrachloroethylene 287.12
    eugenol 193.88
    triacetin 222.8
    span 80 127.86
    1,4-butanediol 105.92
    1,1-dichloroethane 259.31
    2-methyl-1-pentanol 132.3
    methyl formate 659.53
    2-methyl-1-butanol 128.86
    n-decane 20.46
    butyronitrile 213.7
    3,7-dimethyl-1-octanol 86.27
    1-chlorooctane 58.13
    1-chlorotetradecane 31.08
    n-nonane 20.07
    undecane 16.45
    tert-butylcyclohexane 23.84
    cyclooctane 14.97
    cyclopentanol 143.86
    tetrahydropyran 245.16
    tert-amyl methyl ether 225.96
    2,5,8-trioxanonane 367.11
    1-hexene 90.88
    2-isopropoxyethanol 225.71
    2,2,2-trifluoroethanol 240.42
    methyl butyrate 340.76

    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