Methyl 2,5-dichlorobenzoate

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  • Identifiers

    CAS number
    2905-69-3

    Molecular formula
    C8H6Cl2O2

    SMILES
    COC(=O)C1=C(C=CC(=C1)Cl)Cl

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 71.96%
    Grape 57.17%
    Sweet 48.53%
    Neroli 48.22%
    Fruity 46.48%
    Orange 40.23%
    Powdery 37.71%
    Phenolic 32.25%
    Animal 31.38%
    Honey 26.54%

     

    Flavor
    Bitter 62.87%
    Odorless 35.94%
    Fruity 35.64%
    Mild 30.22%
    Grape 25.95%
    Orange flower 22.85%
    Orange blossom 21.95%
    Petitgrain 20.5%
    Powdery 20.43%
    Nitrile 20.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    5.87 (weak acid)

    Molecular weight
    205.03 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 116.71 ˚C est.

  • Synonyms

    • METHYL 2,5-DICHLOROBENZOATE
    • 2905-69-3
    • Benzoic acid, 2,5-dichloro-, methyl ester
    • J07555O4HE
    • DTXSID7022201
    • CHEBI:132299
    • RefChem:1089284
    • DTXCID002201
    • 220-815-7
    • 2,5-dichlorobenzoic acid methyl ester
    • Methyl-2,5-dichlorobenzoate
    • MFCD00000606
    • 2,5-Dichlorobenzoic acid-methyl ester
    • 68214-43-7
    • Benzoic acid, dichloro-, methyl ester
    • Methyl dichlorobenzoate
    • HSDB 5903
    • METHYL2,5-DICHLOROBENZOATE
    • EINECS 220-815-7
    • Dichloro-ester
    • UNII-J07555O4HE
    • 2,5-DCBME
    • SCHEMBL4363906
    • SCHEMBL7139810
    • Methyl 2,5-dichlorobenzoate, 99%
    • Methyl 2 pound not5-dichlorobenzoate
    • MSK159121
    • SBB058326
    • AKOS007930370
    • DS-5158
    • FD71204
    • MSK159121-1000A
    • SY109358
    • DB-047515
    • DB-355274
    • METHYL 2,5-DICHLOROBENZOATE [HSDB]
    • CS-0042645
    • NS00021992
    • ST50319843
    • DICHLOROBENZOIC ACID METHYL ESTER, 2,5-
    • F094709
    • Q2183137
    • 2,5-Dichlorobenzoic acid-methyl ester Solution in Acetonitrile, 1000ug/mL
    • InChI=1/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H
    • 1242336-94-2
    • 2905-69-3

  • Applications

    Methyl 2,5-dichlorobenzoate (CAS 2905-69-3) is primarily used as an intermediate in organic synthesis, enabling routes to pharmaceutical and agrochemical compounds; a building block for specialty polymers and coatings; a precursor for dye and pigment chemistries used in coatings and inks; and in fragrance chemistry as an odorant precursor or fixative.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 215.49
    methanol 176.87
    isopropanol 182.76
    water 1.57
    ethyl acetate 659.6
    n-propanol 193.09
    acetone 998.39
    n-butanol 191.0
    acetonitrile 616.9
    DMF 956.38
    toluene 829.2
    isobutanol 158.5
    1,4-dioxane 780.11
    methyl acetate 775.26
    THF 865.55
    2-butanone 855.83
    n-pentanol 202.32
    sec-butanol 237.66
    n-hexane 41.62
    ethylene glycol 49.31
    NMP 718.12
    cyclohexane 107.37
    DMSO 494.69
    n-butyl acetate 383.13
    n-octanol 183.45
    chloroform 1520.8
    n-propyl acetate 474.97
    acetic acid 262.48
    dichloromethane 1795.26
    cyclohexanone 801.49
    propylene glycol 40.91
    isopropyl acetate 338.01
    DMAc 1089.97
    2-ethoxyethanol 363.38
    isopentanol 195.65
    n-heptane 74.05
    ethyl formate 509.59
    1,2-dichloroethane 896.47
    n-hexanol 185.35
    2-methoxyethanol 393.77
    isobutyl acetate 228.41
    tetrachloromethane 295.77
    n-pentyl acetate 278.41
    transcutol 544.79
    n-heptanol 145.16
    ethylbenzene 465.76
    MIBK 316.27
    2-propoxyethanol 293.28
    tert-butanol 275.4
    MTBE 401.21
    2-butoxyethanol 238.82
    propionic acid 179.41
    o-xylene 570.19
    formic acid 99.6
    diethyl ether 437.24
    m-xylene 489.56
    p-xylene 601.37
    chlorobenzene 516.52
    dimethyl carbonate 308.34
    n-octane 44.08
    formamide 324.61
    cyclopentanone 782.47
    2-pentanone 633.59
    anisole 717.98
    cyclopentyl methyl ether 435.91
    gamma-butyrolactone 743.02
    1-methoxy-2-propanol 272.17
    pyridine 1016.84
    3-pentanone 545.8
    furfural 858.54
    n-dodecane 40.27
    diethylene glycol 187.0
    diisopropyl ether 142.61
    tert-amyl alcohol 295.77
    acetylacetone 709.53
    n-hexadecane 46.14
    acetophenone 701.97
    methyl propionate 519.62
    isopentyl acetate 286.54
    trichloroethylene 1924.04
    n-nonanol 166.95
    cyclohexanol 278.53
    benzyl alcohol 434.59
    2-ethylhexanol 165.42
    isooctanol 124.85
    dipropyl ether 252.38
    1,2-dichlorobenzene 457.49
    ethyl lactate 155.11
    propylene carbonate 411.7
    n-methylformamide 475.7
    2-pentanol 169.29
    n-pentane 48.38
    1-propoxy-2-propanol 212.79
    1-methoxy-2-propyl acetate 303.64
    2-(2-methoxypropoxy) propanol 230.91
    mesitylene 274.47
    ε-caprolactone 621.89
    p-cymene 211.01
    epichlorohydrin 961.14
    1,1,1-trichloroethane 964.79
    2-aminoethanol 80.92
    morpholine-4-carbaldehyde 877.52
    sulfolane 526.49
    2,2,4-trimethylpentane 38.77
    2-methyltetrahydrofuran 715.97
    n-hexyl acetate 323.33
    isooctane 26.95
    2-(2-butoxyethoxy)ethanol 279.22
    sec-butyl acetate 277.48
    tert-butyl acetate 325.13
    decalin 70.58
    glycerin 60.86
    diglyme 677.48
    acrylic acid 178.37
    isopropyl myristate 156.93
    n-butyric acid 238.76
    acetyl acetate 409.24
    di(2-ethylhexyl) phthalate 119.46
    ethyl propionate 398.77
    nitromethane 781.98
    1,2-diethoxyethane 419.65
    benzonitrile 626.72
    trioctyl phosphate 94.1
    1-bromopropane 517.13
    gamma-valerolactone 857.56
    n-decanol 133.45
    triethyl phosphate 154.81
    4-methyl-2-pentanol 112.94
    propionitrile 422.57
    vinylene carbonate 494.34
    1,1,2-trichlorotrifluoroethane 489.9
    DMS 287.8
    cumene 254.27
    2-octanol 133.82
    2-hexanone 515.94
    octyl acetate 189.61
    limonene 254.75
    1,2-dimethoxyethane 933.46
    ethyl orthosilicate 145.65
    tributyl phosphate 108.41
    diacetone alcohol 313.08
    N,N-dimethylaniline 528.08
    acrylonitrile 570.93
    aniline 465.8
    1,3-propanediol 133.81
    bromobenzene 644.71
    dibromomethane 1071.57
    1,1,2,2-tetrachloroethane 1098.78
    2-methyl-cyclohexyl acetate 228.46
    tetrabutyl urea 192.19
    diisobutyl methanol 115.64
    2-phenylethanol 331.91
    styrene 542.69
    dioctyl adipate 190.18
    dimethyl sulfate 356.97
    ethyl butyrate 356.16
    methyl lactate 156.08
    butyl lactate 157.49
    diethyl carbonate 253.42
    propanediol butyl ether 162.38
    triethyl orthoformate 202.98
    p-tert-butyltoluene 192.27
    methyl 4-tert-butylbenzoate 316.21
    morpholine 690.5
    tert-butylamine 191.49
    n-dodecanol 110.45
    dimethoxymethane 683.84
    ethylene carbonate 365.63
    cyrene 286.08
    2-ethoxyethyl acetate 348.46
    2-ethylhexyl acetate 253.08
    1,2,4-trichlorobenzene 519.79
    4-methylpyridine 1138.21
    dibutyl ether 256.69
    2,6-dimethyl-4-heptanol 115.64
    DEF 765.6
    dimethyl isosorbide 413.85
    tetrachloroethylene 790.66
    eugenol 313.83
    triacetin 277.99
    span 80 171.36
    1,4-butanediol 88.34
    1,1-dichloroethane 904.92
    2-methyl-1-pentanol 208.15
    methyl formate 502.15
    2-methyl-1-butanol 195.6
    n-decane 60.81
    butyronitrile 427.82
    3,7-dimethyl-1-octanol 164.24
    1-chlorooctane 168.6
    1-chlorotetradecane 83.48
    n-nonane 59.85
    undecane 48.31
    tert-butylcyclohexane 60.82
    cyclooctane 48.81
    cyclopentanol 261.44
    tetrahydropyran 672.75
    tert-amyl methyl ether 359.06
    2,5,8-trioxanonane 440.95
    1-hexene 170.72
    2-isopropoxyethanol 288.34
    2,2,2-trifluoroethanol 164.06
    methyl butyrate 539.64

    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