Methyl 4-chlorobenzoate

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  • Identifiers

    CAS number
    1126-46-1

    Molecular formula
    C8H7ClO2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Floral 80.89%
    Sweet 63.91%
    Fruity 59.36%
    Grape 47.53%
    Cherry 44.85%
    Phenolic 40.92%
    Powdery 40.07%
    Neroli 39.71%
    Hawthorn 38.57%
    Anisic 37.09%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.1 (neutral)

    Molecular weight
    170.59 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    226°C

    Flash point est.
    107.67 ˚C

  • Synonyms

    • Methyl 4-chlorobenzoate
    • 1126-46-1
    • 4-Chlorobenzoic acid methyl ester
    • METHYL P-CHLOROBENZOATE
    • Benzoic acid, 4-chloro-, methyl ester
    • NSC 8366
    • Benzoic acid, p-chloro-, methyl ester
    • 4-chloro-benzoic acid methyl ester
    • p-chlorobenzoic acid methyl ester
    • EINECS 214-420-9
    • UNII-M0U80J80VA
    • M0U80J80VA
    • AI3-23578
    • methyl-p-chlorobenzoate
    • NSC-8366
    • MFCD00000621
    • DTXSID5022148
    • 4-CARBOMETHOXYPHENYL CHLORIDE
    • Methyl ester of p-chlorobenzoic acid
    • 4-(METHOXYCARBONYL)CHLOROBENZENE
    • 5-CHLORO-2-BENZOIC ACID METHYL ESTER
    • Benzoic acid, p-chloro-, methyl ester (6CI,7CI,8CI); 4-(Methoxycarbonyl)chlorobenzene
    • METHYL4-CHLOROBENZOATE
    • methyl-4-chlorobenzoate
    • methyl 4-chloro-benzoate
    • SCHEMBL196916
    • DTXCID802148
    • Methyl 4-chlorobenzoate, 99%
    • SCHEMBL12305233
    • NSC8366
    • CS-B1786
    • STR00479
    • CS0099
    • STL453399
    • AKOS005158492
    • Benzoic acid,4-chloro-, methyl ester
    • FM31826
    • SY017140
    • DB-041108
    • C1625
    • NS00023651
    • Benzoic acid, p-chloro-, methyl ester (8CI)
    • D71020
    • EN300-127341
    • Q27283319
    • F0001-0275
    • 214-420-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 104.06
    methanol 102.45
    isopropanol 88.73
    water 2.25
    ethyl acetate 222.19
    n-propanol 87.9
    acetone 485.81
    n-butanol 78.51
    acetonitrile 269.78
    DMF 846.58
    toluene 136.5
    isobutanol 68.26
    1,4-dioxane 417.54
    methyl acetate 293.94
    THF 448.62
    2-butanone 339.89
    n-pentanol 82.79
    sec-butanol 101.4
    n-hexane 13.2
    ethylene glycol 52.94
    NMP 685.35
    cyclohexane 14.01
    DMSO 542.21
    n-butyl acetate 155.68
    n-octanol 33.68
    chloroform 642.39
    n-propyl acetate 189.09
    acetic acid 251.44
    dichloromethane 592.76
    cyclohexanone 339.53
    propylene glycol 45.66
    isopropyl acetate 146.84
    DMAc 624.43
    2-ethoxyethanol 255.17
    isopentanol 83.4
    n-heptane 9.03
    ethyl formate 185.61
    1,2-dichloroethane 405.24
    n-hexanol 71.61
    2-methoxyethanol 285.94
    isobutyl acetate 99.36
    tetrachloromethane 119.71
    n-pentyl acetate 94.05
    transcutol 601.17
    n-heptanol 42.96
    ethylbenzene 102.79
    MIBK 147.7
    2-propoxyethanol 189.75
    tert-butanol 141.27
    MTBE 180.11
    2-butoxyethanol 118.23
    propionic acid 148.4
    o-xylene 120.17
    formic acid 143.71
    diethyl ether 192.92
    m-xylene 102.66
    p-xylene 122.53
    chlorobenzene 210.11
    dimethyl carbonate 189.19
    n-octane 3.21
    formamide 353.06
    cyclopentanone 479.38
    2-pentanone 242.91
    anisole 316.92
    cyclopentyl methyl ether 197.91
    gamma-butyrolactone 555.69
    1-methoxy-2-propanol 202.81
    pyridine 384.1
    3-pentanone 224.93
    furfural 627.04
    n-dodecane 2.63
    diethylene glycol 182.63
    diisopropyl ether 62.97
    tert-amyl alcohol 145.19
    acetylacetone 384.51
    n-hexadecane 3.17
    acetophenone 299.44
    methyl propionate 212.36
    isopentyl acetate 135.75
    trichloroethylene 1032.27
    n-nonanol 33.23
    cyclohexanol 87.81
    benzyl alcohol 200.43
    2-ethylhexanol 53.19
    isooctanol 38.02
    dipropyl ether 81.77
    1,2-dichlorobenzene 236.04
    ethyl lactate 109.28
    propylene carbonate 273.53
    n-methylformamide 357.07
    2-pentanol 73.11
    n-pentane 11.3
    1-propoxy-2-propanol 125.81
    1-methoxy-2-propyl acetate 187.46
    2-(2-methoxypropoxy) propanol 139.93
    mesitylene 72.28
    ε-caprolactone 304.23
    p-cymene 51.91
    epichlorohydrin 632.18
    1,1,1-trichloroethane 409.03
    2-aminoethanol 74.3
    morpholine-4-carbaldehyde 656.18
    sulfolane 623.45
    2,2,4-trimethylpentane 13.14
    2-methyltetrahydrofuran 322.61
    n-hexyl acetate 112.26
    isooctane 8.34
    2-(2-butoxyethoxy)ethanol 169.57
    sec-butyl acetate 128.13
    tert-butyl acetate 193.45
    decalin 15.88
    glycerin 101.29
    diglyme 417.36
    acrylic acid 203.47
    isopropyl myristate 48.78
    n-butyric acid 145.44
    acetyl acetate 192.37
    di(2-ethylhexyl) phthalate 54.93
    ethyl propionate 165.24
    nitromethane 773.94
    1,2-diethoxyethane 177.62
    benzonitrile 229.97
    trioctyl phosphate 36.5
    1-bromopropane 150.86
    gamma-valerolactone 610.77
    n-decanol 24.47
    triethyl phosphate 90.26
    4-methyl-2-pentanol 51.12
    propionitrile 162.38
    vinylene carbonate 292.8
    1,1,2-trichlorotrifluoroethane 465.85
    DMS 189.75
    cumene 69.65
    2-octanol 29.51
    2-hexanone 202.59
    octyl acetate 59.8
    limonene 67.16
    1,2-dimethoxyethane 418.02
    ethyl orthosilicate 78.92
    tributyl phosphate 51.6
    diacetone alcohol 201.65
    N,N-dimethylaniline 202.58
    acrylonitrile 284.46
    aniline 193.38
    1,3-propanediol 106.16
    bromobenzene 211.3
    dibromomethane 328.45
    1,1,2,2-tetrachloroethane 635.0
    2-methyl-cyclohexyl acetate 117.22
    tetrabutyl urea 69.21
    diisobutyl methanol 39.32
    2-phenylethanol 141.67
    styrene 148.68
    dioctyl adipate 84.04
    dimethyl sulfate 354.01
    ethyl butyrate 131.27
    methyl lactate 139.07
    butyl lactate 78.07
    diethyl carbonate 108.71
    propanediol butyl ether 103.95
    triethyl orthoformate 99.44
    p-tert-butyltoluene 50.83
    methyl 4-tert-butylbenzoate 156.39
    morpholine 413.87
    tert-butylamine 81.12
    n-dodecanol 18.42
    dimethoxymethane 368.66
    ethylene carbonate 201.69
    cyrene 204.32
    2-ethoxyethyl acetate 171.59
    2-ethylhexyl acetate 111.29
    1,2,4-trichlorobenzene 291.99
    4-methylpyridine 388.89
    dibutyl ether 55.44
    2,6-dimethyl-4-heptanol 39.32
    DEF 364.08
    dimethyl isosorbide 259.71
    tetrachloroethylene 467.07
    eugenol 156.88
    triacetin 168.75
    span 80 95.97
    1,4-butanediol 63.82
    1,1-dichloroethane 339.11
    2-methyl-1-pentanol 90.45
    methyl formate 316.24
    2-methyl-1-butanol 80.91
    n-decane 4.29
    butyronitrile 137.46
    3,7-dimethyl-1-octanol 41.22
    1-chlorooctane 26.28
    1-chlorotetradecane 11.34
    n-nonane 3.82
    undecane 3.27
    tert-butylcyclohexane 16.14
    cyclooctane 6.49
    cyclopentanol 108.55
    tetrahydropyran 237.42
    tert-amyl methyl ether 155.69
    2,5,8-trioxanonane 249.9
    1-hexene 53.7
    2-isopropoxyethanol 172.23
    2,2,2-trifluoroethanol 194.43
    methyl butyrate 213.48

    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