Orthosulfamuron

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  • Identifiers

    CAS number
    213464-77-8

    Molecular formula
    C16H20N6O6S

    SMILES
    CN(C)C(=O)C1=CC=CC=C1NS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 60.62%
    Savory 31.13%
    Cooked 27.25%
    Meaty 25.05%
    Grape 24.91%
    Cooling 22.5%
    Roasted 21.64%
    Fruity 21.1%
    Milky 19.42%
    Bitter 17.09%

     

    Flavor
    Bitter 79.98%
    Odorless 38.0%
    Bland 27.98%
    Mild 18.67%
    Nitrile 18.62%
    Sweet-like 18.47%
    Cedarleaf 17.96%
    Very mild 17.96%
    Taco 17.93%
    Roasted peanuts 17.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    4.67 (weak acid)

    Molecular weight
    424.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 157 °C

    Boiling point

    • Decomposes before boiling

    Flash point

    • 257.3 ˚C est.

    Solubility expt.

    • In n-heptane 0.23, xylene 129.8 (both in mg/L, 20 °C). In acetone 19.5, ethyl acetate 3.3, 1,2-dichloromethane 56.0, methanol 8.3 ( all in g/L, 20 °C)
    • In water, 629 mg/L at 20 °C (pH 7); 26.2 mg/L at 20 °C (pH 4); 38,900 mg/L at 20 °C (pH 8.5)

  • Synonyms

    • Orthosulfamuron
    • 213464-77-8
    • Kelion
    • Orthosulfamuron [ISO]
    • RO0AIV9EYN
    • Percutio
    • UNII-RO0AIV9EYN
    • IR 5878
    • DTXSID4034788
    • HSDB 7888
    • ORTHOSULFAMURON [MI]
    • 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide
    • DTXCID2014788
    • CHEBI:141068
    • 1-(4,6-Dimethoxypyrimidin-2-yl)-3-[2-(dimethylcarbamoyl)phenylsulfamoyl]urea
    • 1-(4,6-DIMETHOXYPYRIMIDIN-2-YL)-3-(2-(DIMETHYLCARBAMOYL)PHENYLSULFAMOYL)UREA
    • 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}amino)-N,N-dimethylbenzamide
    • 2-((((((4,6-DIMETHOXY-2-PYRIMIDINYL)AMINO)CARBONYL)AMINO)SULFONYL)AMINO)-N,N-DIMETHYLBENZAMIDE
    • 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]amino]-N,NN-dimethylbenzamide
    • 2-((((4,6-dimethoxypyrimidin-2-yl)carbamoyl)sulfamoyl)amino)-N,N-dimethylbenzamide
    • 2-((4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino)-N,N-dimethylbenzamide
    • 2-((((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)amino)-N,NN-dimethylbenzamide
    • 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]amino]-n,n-dimethylbenzamide
    • BENZAMIDE,2-
    • RefChem:168630
    • (1-(4,6-dimethoxypyrimidin-2-yl)-3-
    • 606-744-8
    • For orthosulfamuron (USEPA/OPP Pesticide Code: 108209) ACTIVE products with label matches. /SRP: Registered for use in the U.S. but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses./
    • 2-((N-((4,6-Dimethoxypyrimidin-2-yl)carbamoyl)sulfamoyl)amino)-N,N-dimethylbenzamide
    • Orthosulfamuron 100 microg/mL in Acetonitrile
    • 2-[({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)amino]-N,N-dimethylbenzamide
    • STRADA
    • 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethyl-benzamide
    • SCHEMBL116126
    • CHEMBL3561054
    • SCHEMBL29878397
    • C16H20N6O6S
    • MSK22636
    • Tox21_304028
    • MFCD09027340
    • AKOS015900007
    • NCGC00357237-01
    • CAS-213464-77-8
    • NS00026846
    • N13278
    • 464O778
    • Orthosulfamuron, PESTANAL(R), analytical standard
    • Q22808482
    • 2-{[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]sulfamamido}-N,N-dimethylbenzamide
    • Benzamide, 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]amino]-N,N-dimethyl-
    • 213464-77-8

  • Applications

    Orthosulfamuron (CAS 213464-77-8) is used primarily in agriculture as an active ingredient or intermediate in the synthesis of sulfonylurea herbicides for weed control. It is commonly evaluated for use in agrochemical formulation development and product optimization. In industrial manufacturing, it can serve as a building block or intermediate for the synthesis of related specialty chemicals. In research and development, Orthosulfamuron is used as a reagent and as a reference standard for method development and analytical characterization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.43
    methanol 7.96
    isopropanol 0.61
    water 0.95
    ethyl acetate 1.47
    n-propanol 2.23
    acetone 3.61
    n-butanol 0.95
    acetonitrile 3.02
    DMF 41.08
    toluene 0.21
    isobutanol 0.69
    1,4-dioxane 1.35
    methyl acetate 2.93
    THF 5.75
    2-butanone 4.11
    n-pentanol 0.47
    sec-butanol 0.67
    n-hexane 0.01
    ethylene glycol 4.53
    NMP 99.71
    cyclohexane 0.02
    DMSO 46.37
    n-butyl acetate 0.93
    n-octanol 0.09
    chloroform 1.32
    n-propyl acetate 1.2
    acetic acid 12.65
    dichloromethane 2.2
    cyclohexanone 3.96
    propylene glycol 5.3
    isopropyl acetate 0.45
    DMAc 56.74
    2-ethoxyethanol 5.28
    isopentanol 0.34
    n-heptane 0.01
    ethyl formate 5.05
    1,2-dichloroethane 1.24
    n-hexanol 0.16
    2-methoxyethanol 18.98
    isobutyl acetate 0.39
    tetrachloromethane 0.12
    n-pentyl acetate 0.39
    transcutol 2.88
    n-heptanol 0.14
    ethylbenzene 0.1
    MIBK 0.45
    2-propoxyethanol 3.78
    tert-butanol 0.23
    MTBE 0.11
    2-butoxyethanol 1.48
    propionic acid 5.74
    o-xylene 0.13
    formic acid 36.0
    diethyl ether 0.36
    m-xylene 0.11
    p-xylene 0.16
    chlorobenzene 0.39
    dimethyl carbonate 3.59
    n-octane 0.0
    formamide 42.65
    cyclopentanone 11.93
    2-pentanone 1.72
    anisole 0.45
    cyclopentyl methyl ether 0.69
    gamma-butyrolactone 22.92
    1-methoxy-2-propanol 5.43
    pyridine 4.89
    3-pentanone 1.64
    furfural 25.83
    n-dodecane 0.0
    diethylene glycol 6.37
    diisopropyl ether 0.03
    tert-amyl alcohol 0.3
    acetylacetone 2.51
    n-hexadecane 0.0
    acetophenone 1.43
    methyl propionate 3.7
    isopentyl acetate 0.5
    trichloroethylene 3.71
    n-nonanol 0.08
    cyclohexanol 0.36
    benzyl alcohol 1.11
    2-ethylhexanol 0.11
    isooctanol 0.09
    dipropyl ether 0.28
    1,2-dichlorobenzene 0.4
    ethyl lactate 2.37
    propylene carbonate 7.93
    n-methylformamide 29.96
    2-pentanol 0.21
    n-pentane 0.01
    1-propoxy-2-propanol 1.81
    1-methoxy-2-propyl acetate 1.87
    2-(2-methoxypropoxy) propanol 1.75
    mesitylene 0.04
    ε-caprolactone 4.81
    p-cymene 0.08
    epichlorohydrin 11.56
    1,1,1-trichloroethane 0.41
    2-aminoethanol 6.31
    morpholine-4-carbaldehyde 24.95
    sulfolane 38.72
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.57
    n-hexyl acetate 0.28
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.63
    sec-butyl acetate 0.39
    tert-butyl acetate 0.32
    decalin 0.01
    glycerin 15.24
    diglyme 3.83
    acrylic acid 10.59
    isopropyl myristate 0.09
    n-butyric acid 3.3
    acetyl acetate 1.03
    di(2-ethylhexyl) phthalate 0.42
    ethyl propionate 1.22
    nitromethane 32.49
    1,2-diethoxyethane 0.41
    benzonitrile 1.36
    trioctyl phosphate 0.23
    1-bromopropane 0.4
    gamma-valerolactone 24.12
    n-decanol 0.06
    triethyl phosphate 0.82
    4-methyl-2-pentanol 0.07
    propionitrile 2.19
    vinylene carbonate 8.81
    1,1,2-trichlorotrifluoroethane 19.88
    DMS 1.07
    cumene 0.06
    2-octanol 0.06
    2-hexanone 1.09
    octyl acetate 0.17
    limonene 0.08
    1,2-dimethoxyethane 5.37
    ethyl orthosilicate 0.5
    tributyl phosphate 0.32
    diacetone alcohol 1.34
    N,N-dimethylaniline 0.38
    acrylonitrile 5.51
    aniline 0.82
    1,3-propanediol 5.12
    bromobenzene 0.26
    dibromomethane 0.93
    1,1,2,2-tetrachloroethane 2.14
    2-methyl-cyclohexyl acetate 0.59
    tetrabutyl urea 0.61
    diisobutyl methanol 0.05
    2-phenylethanol 0.59
    styrene 0.14
    dioctyl adipate 0.36
    dimethyl sulfate 12.48
    ethyl butyrate 1.09
    methyl lactate 7.77
    butyl lactate 1.08
    diethyl carbonate 0.93
    propanediol butyl ether 1.37
    triethyl orthoformate 0.68
    p-tert-butyltoluene 0.05
    methyl 4-tert-butylbenzoate 0.99
    morpholine 3.63
    tert-butylamine 0.06
    n-dodecanol 0.04
    dimethoxymethane 6.14
    ethylene carbonate 4.62
    cyrene 8.2
    2-ethoxyethyl acetate 1.04
    2-ethylhexyl acetate 0.4
    1,2,4-trichlorobenzene 0.68
    4-methylpyridine 2.62
    dibutyl ether 0.08
    2,6-dimethyl-4-heptanol 0.05
    DEF 4.93
    dimethyl isosorbide 4.47
    tetrachloroethylene 1.25
    eugenol 1.54
    triacetin 1.05
    span 80 0.94
    1,4-butanediol 1.53
    1,1-dichloroethane 0.53
    2-methyl-1-pentanol 0.28
    methyl formate 20.24
    2-methyl-1-butanol 0.56
    n-decane 0.01
    butyronitrile 1.43
    3,7-dimethyl-1-octanol 0.06
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 1.06
    tetrahydropyran 0.8
    tert-amyl methyl ether 0.19
    2,5,8-trioxanonane 2.89
    1-hexene 0.07
    2-isopropoxyethanol 1.39
    2,2,2-trifluoroethanol 7.31
    methyl butyrate 2.12

    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