Nitralin

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  • Identifiers

    CAS number
    4726-14-1

    Molecular formula
    C13H19N3O6S

    SMILES
    CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 58.99%
    Savory 25.28%
    Milky 23.0%
    Roasted 22.88%
    Grape 22.09%
    Sweet 21.53%
    Fatty 21.2%
    Cooked 20.79%
    Citrus 20.25%
    Meaty 19.54%

     

    Flavor
    Bitter 75.13%
    Odorless 36.67%
    Bland 25.79%
    Nitrile 20.0%
    Mild 19.8%
    Cedarleaf 19.21%
    Heather 18.93%
    Sweet-like 18.87%
    Broom 18.61%
    Lovage 18.57%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.64 (neutral)

    Molecular weight
    345.37 g/mol

    Melting point expt.

    • 304 °F (USCG, 1999)
    • 151-152 °C

    Boiling point

    • greater than 437 °F at 760 mmHg (decomposes) (USCG, 1999)

    Flash point

    • 222.21 ˚C est.

    Solubility expt.

    • SOLUBILITY @ 22 °C: 0.6 MG/L IN WATER; 360 G/L IN ACETONE; 330 G/L IN DIMETHYLSULFOXIDE; POORLY SOL IN COMMON HYDROCARBON AND AROMATIC SOLVENTS AND IN COMMON ALCOHOLS
    • Solubility at 25 °C: methanol 1.1%, isopropanol 0.18%, benzene less than 12.5%

  • Synonyms

    • NITRALIN
    • 4726-14-1
    • Planavin
    • Nitraline
    • Planuin
    • Planavin 75
    • Niralin
    • Caswell No. 578
    • Nitralin [BSI:ISO]
    • SD 11831
    • 2,6-Dinitro-4-methylsulfonyl-N,N-dipropylaniline
    • HSDB 789
    • Aniline, 4-(methylsulfonyl)-2,6-dinitro-N,N-dipropyl-
    • 4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline
    • Benzenamine, 4-(methylsulfonyl)-2,6-dinitro-N,N-dipropyl-
    • EINECS 225-219-0
    • UNII-697W0VS4HQ
    • EPA Pesticide Chemical Code 037601
    • BRN 2821337
    • 697W0VS4HQ
    • DTXSID9042203
    • 4-(Methylsulfonyl)-2,6-dinitro-N,N-dipropylaniline
    • AI3-61434
    • 4-(Methylsulfonyl)-2,6-dinitro-N,N-dipropylbenzenamine
    • 4-(Methylsulfonyl)-2,6-dinitro-N,N-dipropylbenzeneamine
    • NITRALIN [HSDB]
    • NITRALIN [ISO]
    • NITRALIN [MI]
    • 4-Methylsulphonyl-2,6-dinitro-N,N-dipropylaniline
    • 2,6-Dinitro-N,N-dipropyl-4-(methylsulfonyl)benzenamine
    • Aniline, 2,6-dinitro-N,N-dipropyl-4-(methylsulfonyl)-
    • DTXCID7022203
    • CHEBI:82190
    • N,N-Dipropyl-4-methylsulfonyl-2,6-dinitroaniline
    • Benzenamine, 2,6-dinitro-N,N-dipropyl-4-(methylsulfonlyl)-
    • SD-11831
    • 4-MESYL-2,6-DINITRO-N,N-DIPROPYLANILINE
    • Benzenamine,4-methylsulfonyl-2,6-dinitro-N,N-dipropyl-
    • N,N-DIPROPYL-2,6-DINITRO-4-METHYLSULFONYLANILINE
    • 2,6-DINITRO-4-METHYLSULFONYL-N-N-DI-N-PROPYLANILINE
    • DNA-nitralin
    • SCHEMBL55012
    • CHEMBL1256763
    • Tox21_301901
    • AKOS015888365
    • 4-(METHYLSULFONYL)-2,6-DINITRO
    • NCGC00255982-01
    • CAS-4726-14-1
    • 2,6Dinitro4methylsulfonylN,Ndipropylaniline
    • 4Methylsulphonyl2,6dinitroN,Ndipropylaniline
    • Nitralin, PESTANAL(R), analytical standard
    • NS00004930
    • 4(Methylsulfonyl)2,6dinitroN,Ndipropylaniline
    • C19064
    • Aniline, 2,6dinitroN,Ndipropyl4(methylsulfonyl)
    • Aniline, 4(methylsulfonyl)2,6dinitroN,Ndipropyl
    • 2,6DinitroN,Ndipropyl4(methylsulfonyl)benzenamine
    • 4(Methylsulfonyl)2,6dinitroN,Ndipropylbenzeneamine
    • 4-methylsulfonyl-2,6-dinitro-N,N-dipropyl-aniline
    • Benzenamine, 4(methylsulfonyl)2,6dinitroN,Ndipropyl
    • N,N-di(n-propyl)-2,6-dinitro-4-methylsulfonylaniline
    • Q22808472
    • 4-(Methylsulfonyl)-2,6-dinitro-N,N-dipropylaniline #
    • Aniline, 4-(methylsulfonyl)-2,6-dinitro-N,N-dipropyl-(7CI,8CI)
    • 225-219-0

  • Applications

    Nitralin, CAS number 4726-14-1, is a pre-emergent herbicide used as an active ingredient in pesticide formulations to suppress annual weeds and some broadleaf species before germination in agricultural settings, commonly applied to crops such as cereals, corn, and vegetables; it is also used in turf management to protect lawns from weed establishment; in landscaping and ornamental nurseries it helps safeguard young plants and ornamentals; and in vegetation management for industrial sites, roadways, and rights-of-way to control unwanted vegetation prior to emergence.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.3
    methanol 56.1
    isopropanol 10.64
    water 0.74
    ethyl acetate 109.14
    n-propanol 16.0
    acetone 255.96
    n-butanol 10.54
    acetonitrile 229.04
    DMF 1107.57
    toluene 32.26
    isobutanol 9.04
    1,4-dioxane 115.47
    methyl acetate 186.92
    THF 242.96
    2-butanone 155.09
    n-pentanol 8.86
    sec-butanol 9.46
    n-hexane 0.55
    ethylene glycol 29.95
    NMP 2081.65
    cyclohexane 1.75
    DMSO 863.53
    n-butyl acetate 55.65
    n-octanol 3.53
    chloroform 234.08
    n-propyl acetate 66.31
    acetic acid 221.34
    dichloromethane 384.51
    cyclohexanone 271.61
    propylene glycol 22.27
    isopropyl acetate 48.34
    DMAc 1000.19
    2-ethoxyethanol 61.77
    isopentanol 8.44
    n-heptane 0.56
    ethyl formate 112.41
    1,2-dichloroethane 236.56
    n-hexanol 8.61
    2-methoxyethanol 138.66
    isobutyl acetate 25.19
    tetrachloromethane 16.14
    n-pentyl acetate 26.86
    transcutol 134.37
    n-heptanol 4.7
    ethylbenzene 15.32
    MIBK 33.59
    2-propoxyethanol 61.62
    tert-butanol 10.27
    MTBE 10.76
    2-butoxyethanol 28.39
    propionic acid 94.47
    o-xylene 24.64
    formic acid 195.73
    diethyl ether 19.11
    m-xylene 17.36
    p-xylene 21.9
    chlorobenzene 100.87
    dimethyl carbonate 187.97
    n-octane 0.23
    formamide 448.11
    cyclopentanone 543.33
    2-pentanone 84.72
    anisole 75.38
    cyclopentyl methyl ether 60.19
    gamma-butyrolactone 898.01
    1-methoxy-2-propanol 73.39
    pyridine 301.63
    3-pentanone 95.04
    furfural 900.91
    n-dodecane 0.19
    diethylene glycol 83.3
    diisopropyl ether 3.9
    tert-amyl alcohol 9.88
    acetylacetone 264.1
    n-hexadecane 0.23
    acetophenone 174.0
    methyl propionate 165.87
    isopentyl acetate 37.54
    trichloroethylene 738.01
    n-nonanol 3.83
    cyclohexanol 16.48
    benzyl alcohol 67.42
    2-ethylhexanol 6.5
    isooctanol 3.6
    dipropyl ether 11.87
    1,2-dichlorobenzene 137.64
    ethyl lactate 60.61
    propylene carbonate 363.64
    n-methylformamide 416.05
    2-pentanol 5.41
    n-pentane 0.54
    1-propoxy-2-propanol 34.11
    1-methoxy-2-propyl acetate 102.72
    2-(2-methoxypropoxy) propanol 56.47
    mesitylene 7.87
    ε-caprolactone 267.83
    p-cymene 9.55
    epichlorohydrin 585.76
    1,1,1-trichloroethane 116.37
    2-aminoethanol 31.2
    morpholine-4-carbaldehyde 854.37
    sulfolane 1327.15
    2,2,4-trimethylpentane 0.36
    2-methyltetrahydrofuran 108.71
    n-hexyl acetate 28.59
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 49.22
    sec-butyl acetate 31.3
    tert-butyl acetate 44.57
    decalin 1.15
    glycerin 69.21
    diglyme 132.76
    acrylic acid 178.38
    isopropyl myristate 9.64
    n-butyric acid 72.72
    acetyl acetate 145.26
    di(2-ethylhexyl) phthalate 27.43
    ethyl propionate 67.84
    nitromethane 1150.7
    1,2-diethoxyethane 32.18
    benzonitrile 131.64
    trioctyl phosphate 13.13
    1-bromopropane 32.76
    gamma-valerolactone 801.65
    n-decanol 2.86
    triethyl phosphate 41.84
    4-methyl-2-pentanol 3.5
    propionitrile 70.08
    vinylene carbonate 417.63
    1,1,2-trichlorotrifluoroethane 468.52
    DMS 143.27
    cumene 8.74
    2-octanol 2.29
    2-hexanone 51.62
    octyl acetate 15.74
    limonene 13.29
    1,2-dimethoxyethane 116.79
    ethyl orthosilicate 26.62
    tributyl phosphate 20.02
    diacetone alcohol 69.27
    N,N-dimethylaniline 51.11
    acrylonitrile 208.48
    aniline 70.95
    1,3-propanediol 32.12
    bromobenzene 90.73
    dibromomethane 139.06
    1,1,2,2-tetrachloroethane 358.8
    2-methyl-cyclohexyl acetate 49.47
    tetrabutyl urea 35.29
    diisobutyl methanol 3.77
    2-phenylethanol 50.74
    styrene 26.41
    dioctyl adipate 35.11
    dimethyl sulfate 589.5
    ethyl butyrate 51.1
    methyl lactate 143.76
    butyl lactate 33.22
    diethyl carbonate 49.05
    propanediol butyl ether 28.25
    triethyl orthoformate 31.44
    p-tert-butyltoluene 7.83
    methyl 4-tert-butylbenzoate 72.02
    morpholine 162.27
    tert-butylamine 4.33
    n-dodecanol 2.09
    dimethoxymethane 210.93
    ethylene carbonate 236.12
    cyrene 162.08
    2-ethoxyethyl acetate 78.9
    2-ethylhexyl acetate 31.89
    1,2,4-trichlorobenzene 208.22
    4-methylpyridine 262.52
    dibutyl ether 5.22
    2,6-dimethyl-4-heptanol 3.77
    DEF 203.94
    dimethyl isosorbide 179.15
    tetrachloroethylene 189.68
    eugenol 76.4
    triacetin 109.93
    span 80 39.49
    1,4-butanediol 14.88
    1,1-dichloroethane 107.09
    2-methyl-1-pentanol 8.41
    methyl formate 393.82
    2-methyl-1-butanol 9.13
    n-decane 0.31
    butyronitrile 41.43
    3,7-dimethyl-1-octanol 4.29
    1-chlorooctane 2.72
    1-chlorotetradecane 1.1
    n-nonane 0.27
    undecane 0.24
    tert-butylcyclohexane 0.64
    cyclooctane 0.5
    cyclopentanol 34.37
    tetrahydropyran 56.4
    tert-amyl methyl ether 11.51
    2,5,8-trioxanonane 100.08
    1-hexene 3.39
    2-isopropoxyethanol 32.88
    2,2,2-trifluoroethanol 166.75
    methyl butyrate 97.17

    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