3,4-Dichloroaniline

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  • Identifiers

    CAS number
    95-76-1

    Molecular formula
    C6H5Cl2N

    SMILES
    C1=CC(=C(C=C1N)Cl)Cl

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Animal 32.64%
    Phenolic 32.49%
    Burnt 29.7%
    Meaty 27.56%
    Sweet 27.08%
    Odorless 26.68%
    Smoky 24.46%
    Musty 23.19%
    Fruity 22.09%
    Cheesy 21.88%

     

    Flavor
    Bitter 30.1%
    Mild 28.25%
    Meaty 26.26%
    Odorless 23.53%
    Roasted 20.9%
    Very strong 20.59%
    Indole 20.22%
    Nitrile 20.14%
    Sulfurous 20.09%
    Penetrating 20.05%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    3.96 (weak acid)

    Molecular weight
    162.01 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 162 °F (NTP, 1992)
    • 71-72 °C
    • 72 °C

    Boiling point

    • 522 °F at 760 mmHg (NTP, 1992)
    • 272 °C

    Flash point

    • 126.82 ˚C est.
    • 331 °F (NTP, 1992)
    • 166 °C
    • 331 °F (166 °C) OPEN CUP
    • 166 °C o.c.

    Solubility expt.

    • less than 1 mg/mL at 70.7 °F (NTP, 1992)
    • Very sol in alcohol, ether; slightly sol in benzene.
    • Sol in most org solvents
    • Water solubility of 92 mg/l at 20 °C
    • Solubility in water: none

  • Synonyms

    • 3,4-DICHLOROANILINE
    • 95-76-1
    • 3,4-Dichlorobenzenamine
    • 3,4-Dichloraniline
    • 3,4-Dichloranilin
    • Benzenamine, 3,4-dichloro-
    • 4,5-Dichloroaniline
    • 1-Amino-3,4-dichlorobenzene
    • 3,4-DCA
    • Aniline, 3,4-dichloro-
    • 3,4-Dichlorophenylamine
    • m,p-dichloroaniline
    • m.p-Dichloroaniline
    • 4-Amino-1,2-dichlorobenzene
    • NSC 247
    • CCRIS 2395
    • CHEBI:16767
    • 3,4-dichlorobenzeneamine
    • HSDB 1319
    • 3,4-Dichloro-phenylamine
    • LY 004892
    • EINECS 202-448-4
    • 20KR9WJ4NS
    • MFCD00007768
    • BRN 0636837
    • DTXSID7021815
    • NSC-247
    • ANILINE,3,4-DICHLORO
    • DTXCID001815
    • DICHLOROANILINE, 3,4-
    • EC 202-448-4
    • 3,4-DICHLOROANILINE [MI]
    • 3,4-DICHLOROANILINE [HSDB]
    • EN300-17401
    • CAS-95-76-1
    • 3,4 dichloroaniline
    • UNII-20KR9WJ4NS
    • m.pDichloroaniline
    • 3,4Dichloranilin
    • diuron TP3
    • 3,4Dichloraniline
    • 3,4dichloroaniline
    • 4,5Dichloroaniline
    • 3.4-Dichloroaniline
    • 3,4 -dichloroaniline
    • 3,4-di-chloroaniline
    • 3,4-dichloro-aniline
    • 3,4Dichlorobenzenamine
    • 3,4Dichlorophenylamine
    • Aniline, 3,4dichloro
    • 1Amino3,4dichlorobenzene
    • 4Amino1,2dichlorobenzene
    • DCA (AMINE)
    • Benzenamine, 3,4dichloro
    • WLN: ZR CG DG
    • Epitope ID:131788
    • benzenamine, 3,4-dichloro
    • 3,4-Dichloroaniline, 98%
    • MLS002152880
    • 1,2-Dichloro-4-aminobenzene
    • SCHEMBL203854
    • 3,4DCA
    • NSC247
    • CHEMBL1319813
    • BDBM626052
    • STR00826
    • Tox21_202115
    • Tox21_302839
    • STK387110
    • AKOS000119137
    • CS-W020574
    • PS-5109
    • NCGC00091758-01
    • NCGC00091758-02
    • NCGC00256341-01
    • NCGC00259664-01
    • SMR000155324
    • DB-030884
    • D0324
    • NS00000077
    • C02791
    • 3,4-Dichloroaniline 100 microg/mL in Acetonitrile
    • Q13427547
    • Z56926514
    • 3,4-Dichloroaniline, PESTANAL(R), analytical standard
    • F2190-0456
    • 1-Amino-3,4-Dichlorobenzene; 3,4-Dichlorobenzenamine; 3,4-DCA
    • disodium diisopropoxyphosphorylmethyl-dioxido-oxo-$l^{5}-phosphane
    • 202-448-4
    • LV5

  • Applications

    3,4-Dichloroaniline (CAS 95-76-1) is primarily used as an intermediate in the synthesis of azo dyes and pigments; it also serves as a building block for intermediates in the production of agricultural chemicals and pharmaceuticals; it is employed in the manufacture of specialty polymers and plastic materials; and it is used in coatings and inks as a color precursor; with other industrial applications possible depending on formulation and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 36.6
    methanol 29.88
    isopropanol 31.28
    water 0.2
    ethyl acetate 51.81
    n-propanol 35.56
    acetone 125.15
    n-butanol 37.41
    acetonitrile 40.47
    DMF 195.66
    toluene 25.84
    isobutanol 26.15
    1,4-dioxane 95.15
    methyl acetate 64.39
    THF 337.46
    2-butanone 104.44
    n-pentanol 36.29
    sec-butanol 33.15
    n-hexane 1.8
    ethylene glycol 9.35
    NMP 107.86
    cyclohexane 1.49
    DMSO 105.58
    n-butyl acetate 59.48
    n-octanol 31.41
    chloroform 55.36
    n-propyl acetate 47.3
    acetic acid 38.35
    dichloromethane 37.95
    cyclohexanone 84.24
    propylene glycol 15.08
    isopropyl acetate 36.81
    DMAc 182.01
    2-ethoxyethanol 60.7
    isopentanol 35.04
    n-heptane 5.45
    ethyl formate 41.24
    1,2-dichloroethane 31.52
    n-hexanol 47.15
    2-methoxyethanol 83.35
    isobutyl acetate 37.02
    tetrachloromethane 9.65
    n-pentyl acetate 40.76
    transcutol 136.52
    n-heptanol 33.65
    ethylbenzene 18.14
    MIBK 47.01
    2-propoxyethanol 83.17
    tert-butanol 49.35
    MTBE 54.86
    2-butoxyethanol 62.95
    propionic acid 25.22
    o-xylene 18.94
    formic acid 13.27
    diethyl ether 41.37
    m-xylene 20.58
    p-xylene 23.71
    chlorobenzene 27.3
    dimethyl carbonate 36.71
    n-octane 2.8
    formamide 30.28
    cyclopentanone 152.38
    2-pentanone 69.59
    anisole 62.08
    cyclopentyl methyl ether 71.79
    gamma-butyrolactone 117.67
    1-methoxy-2-propanol 69.66
    pyridine 82.96
    3-pentanone 50.2
    furfural 111.9
    n-dodecane 2.92
    diethylene glycol 56.35
    diisopropyl ether 14.38
    tert-amyl alcohol 45.61
    acetylacetone 82.18
    n-hexadecane 3.22
    acetophenone 54.84
    methyl propionate 49.61
    isopentyl acetate 54.01
    trichloroethylene 84.42
    n-nonanol 28.72
    cyclohexanol 29.25
    benzyl alcohol 42.95
    2-ethylhexanol 36.55
    isooctanol 29.03
    dipropyl ether 41.86
    1,2-dichlorobenzene 25.35
    ethyl lactate 26.59
    propylene carbonate 60.28
    n-methylformamide 58.26
    2-pentanol 28.21
    n-pentane 1.74
    1-propoxy-2-propanol 66.41
    1-methoxy-2-propyl acetate 65.82
    2-(2-methoxypropoxy) propanol 59.87
    mesitylene 12.48
    ε-caprolactone 69.84
    p-cymene 20.5
    epichlorohydrin 129.46
    1,1,1-trichloroethane 42.01
    2-aminoethanol 20.26
    morpholine-4-carbaldehyde 113.82
    sulfolane 117.18
    2,2,4-trimethylpentane 2.76
    2-methyltetrahydrofuran 120.48
    n-hexyl acetate 45.98
    isooctane 2.44
    2-(2-butoxyethoxy)ethanol 72.25
    sec-butyl acetate 33.97
    tert-butyl acetate 50.41
    decalin 2.9
    glycerin 26.42
    diglyme 130.49
    acrylic acid 24.34
    isopropyl myristate 24.86
    n-butyric acid 40.43
    acetyl acetate 33.94
    di(2-ethylhexyl) phthalate 26.02
    ethyl propionate 37.75
    nitromethane 87.68
    1,2-diethoxyethane 61.88
    benzonitrile 45.33
    trioctyl phosphate 20.85
    1-bromopropane 20.57
    gamma-valerolactone 144.48
    n-decanol 22.74
    triethyl phosphate 26.49
    4-methyl-2-pentanol 23.92
    propionitrile 36.94
    vinylene carbonate 53.02
    1,1,2-trichlorotrifluoroethane 87.42
    DMS 34.81
    cumene 15.09
    2-octanol 25.68
    2-hexanone 59.21
    octyl acetate 31.24
    limonene 26.4
    1,2-dimethoxyethane 117.56
    ethyl orthosilicate 26.62
    tributyl phosphate 21.37
    diacetone alcohol 70.02
    N,N-dimethylaniline 45.03
    acrylonitrile 46.52
    aniline 41.93
    1,3-propanediol 32.47
    bromobenzene 23.3
    dibromomethane 23.09
    1,1,2,2-tetrachloroethane 62.02
    2-methyl-cyclohexyl acetate 43.4
    tetrabutyl urea 33.71
    diisobutyl methanol 23.3
    2-phenylethanol 53.26
    styrene 21.39
    dioctyl adipate 34.06
    dimethyl sulfate 51.0
    ethyl butyrate 46.12
    methyl lactate 33.58
    butyl lactate 35.81
    diethyl carbonate 30.8
    propanediol butyl ether 53.7
    triethyl orthoformate 36.61
    p-tert-butyltoluene 21.53
    methyl 4-tert-butylbenzoate 52.14
    morpholine 103.94
    tert-butylamine 27.85
    n-dodecanol 18.54
    dimethoxymethane 106.31
    ethylene carbonate 38.78
    cyrene 63.17
    2-ethoxyethyl acetate 54.16
    2-ethylhexyl acetate 45.54
    1,2,4-trichlorobenzene 34.55
    4-methylpyridine 78.85
    dibutyl ether 31.93
    2,6-dimethyl-4-heptanol 23.3
    DEF 62.97
    dimethyl isosorbide 104.18
    tetrachloroethylene 38.72
    eugenol 58.18
    triacetin 43.41
    span 80 47.38
    1,4-butanediol 18.03
    1,1-dichloroethane 33.94
    2-methyl-1-pentanol 35.41
    methyl formate 54.96
    2-methyl-1-butanol 33.24
    n-decane 4.33
    butyronitrile 42.08
    3,7-dimethyl-1-octanol 31.74
    1-chlorooctane 17.68
    1-chlorotetradecane 8.62
    n-nonane 3.78
    undecane 3.47
    tert-butylcyclohexane 3.89
    cyclooctane 1.02
    cyclopentanol 41.07
    tetrahydropyran 84.96
    tert-amyl methyl ether 45.82
    2,5,8-trioxanonane 96.05
    1-hexene 12.21
    2-isopropoxyethanol 50.76
    2,2,2-trifluoroethanol 19.01
    methyl butyrate 50.19

    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