Iodobenzene

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  • Identifiers

    CAS number
    591-50-4

    Molecular formula
    C6H5I

    SMILES
    C1=CC=C(C=C1)I

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 64.67%
    Sweet 48.9%
    Rose 45.37%
    Green 43.29%
    Phenolic 39.91%
    Woody 36.35%
    Animal 33.56%
    Geranium 30.31%
    Metallic 29.43%
    Earthy 28.96%

     

    Flavor
    Phenolic 33.51%
    Plastic 27.86%
    Garlic 27.76%
    Medicinal 27.5%
    Sweet 24.83%
    Penetrating 24.11%
    Sulfurous 23.25%
    Phenol 23.17%
    Pungent 22.73%
    Tar 21.99%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    4.46 (weak acid)

    Molecular weight
    204.01 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -31.3 °C

    Boiling point

    • 188.4 °C

    Flash point

    • 72.71 ˚C est.
    • 77 °C (171 °F) - closed cup

    Solubility expt.

    • Soluble in ethanol; slightly soluble in ether, DMSO
    • Miscible with acetone, benzene, carbon tetrachloride, and ligroin
    • In water, 340 mg/L at 30 °C

  • Synonyms

    • IODOBENZENE
    • 591-50-4
    • Benzene, iodo-
    • Phenyl iodide
    • Benzene iodide
    • Iodinebenzol
    • Iodo-benzene
    • Iodo benzene
    • 1-Iodobenzene
    • MFCD00001029
    • 4-iodobenzene
    • benzene, iodo
    • UNII-9HK5L7YBBR
    • 9HK5L7YBBR
    • Iodobenzene--d2
    • NSC 9244
    • EINECS 209-719-6
    • AI3-16898
    • HSDB 7859
    • NSC-9244
    • IODOBENZENE [MI]
    • IODOBENZENE [HSDB]
    • DTXSID8060452
    • C6H5I
    • IODOPHENYL
    • PHENYLIODIDE
    • Iodobenzene, 98%
    • 51209-48-4
    • iodiobenzene
    • iodobenezene
    • Benzeneiodide
    • phenyl-iodide
    • 3-iodobenzene
    • 2-iodo-benzene
    • SCHEMBL1587
    • CHEMBL116296
    • DTXCID9042544
    • NSC9244
    • BCP22486
    • HY-Y0747
    • STR02365
    • STL453620
    • AKOS000118942
    • CS-W008603
    • DB02252
    • FI38374
    • SB66617
    • Iodobenzene, puriss., >=99.0% (GC)
    • DB-029918
    • I0050
    • NS00034098
    • EN300-19360
    • D77691
    • Q420839
    • F1908-0074
    • Z104473624
    • 209-719-6

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 92.4
    methanol 46.84
    isopropanol 81.94
    water 0.2
    ethyl acetate 323.52
    n-propanol 101.03
    acetone 341.11
    n-butanol 115.17
    acetonitrile 191.97
    DMF 223.26
    toluene 339.26
    isobutanol 83.97
    1,4-dioxane 762.53
    methyl acetate 313.66
    THF 777.14
    2-butanone 326.75
    n-pentanol 120.63
    sec-butanol 113.43
    n-hexane 61.41
    ethylene glycol 24.73
    NMP 317.83
    cyclohexane 108.82
    DMSO 259.72
    n-butyl acetate 367.6
    n-octanol 117.55
    chloroform 663.93
    n-propyl acetate 293.4
    acetic acid 123.92
    dichloromethane 571.58
    cyclohexanone 456.95
    propylene glycol 33.27
    isopropyl acetate 238.46
    DMAc 289.9
    2-ethoxyethanol 241.73
    isopentanol 114.9
    n-heptane 103.38
    ethyl formate 161.95
    1,2-dichloroethane 384.3
    n-hexanol 161.65
    2-methoxyethanol 221.79
    isobutyl acetate 215.45
    tetrachloromethane 156.29
    n-pentyl acetate 235.32
    transcutol 959.73
    n-heptanol 104.3
    ethylbenzene 198.45
    MIBK 221.56
    2-propoxyethanol 295.76
    tert-butanol 139.16
    MTBE 278.24
    2-butoxyethanol 201.79
    propionic acid 99.84
    o-xylene 206.53
    formic acid 24.49
    diethyl ether 328.18
    m-xylene 226.82
    p-xylene 213.4
    chlorobenzene 320.89
    dimethyl carbonate 126.41
    n-octane 45.99
    formamide 59.49
    cyclopentanone 470.37
    2-pentanone 299.94
    anisole 436.41
    cyclopentyl methyl ether 412.57
    gamma-butyrolactone 413.27
    1-methoxy-2-propanol 195.66
    pyridine 490.29
    3-pentanone 272.87
    furfural 465.94
    n-dodecane 36.39
    diethylene glycol 164.85
    diisopropyl ether 171.36
    tert-amyl alcohol 157.98
    acetylacetone 423.55
    n-hexadecane 42.0
    acetophenone 353.24
    methyl propionate 229.5
    isopentyl acetate 316.37
    trichloroethylene 789.41
    n-nonanol 118.33
    cyclohexanol 169.86
    benzyl alcohol 217.57
    2-ethylhexanol 170.88
    isooctanol 100.89
    dipropyl ether 321.36
    1,2-dichlorobenzene 296.14
    ethyl lactate 103.48
    propylene carbonate 258.54
    n-methylformamide 92.25
    2-pentanol 115.21
    n-pentane 55.16
    1-propoxy-2-propanol 282.78
    1-methoxy-2-propyl acetate 381.24
    2-(2-methoxypropoxy) propanol 290.89
    mesitylene 158.31
    ε-caprolactone 416.65
    p-cymene 169.25
    epichlorohydrin 622.38
    1,1,1-trichloroethane 485.79
    2-aminoethanol 47.19
    morpholine-4-carbaldehyde 522.71
    sulfolane 415.75
    2,2,4-trimethylpentane 45.0
    2-methyltetrahydrofuran 584.86
    n-hexyl acetate 273.74
    isooctane 41.1
    2-(2-butoxyethoxy)ethanol 351.53
    sec-butyl acetate 246.88
    tert-butyl acetate 329.86
    decalin 79.45
    glycerin 54.63
    diglyme 690.78
    acrylic acid 94.59
    isopropyl myristate 160.5
    n-butyric acid 153.18
    acetyl acetate 257.6
    di(2-ethylhexyl) phthalate 126.49
    ethyl propionate 233.42
    nitromethane 269.75
    1,2-diethoxyethane 584.35
    benzonitrile 281.74
    trioctyl phosphate 89.27
    1-bromopropane 277.3
    gamma-valerolactone 592.78
    n-decanol 98.17
    triethyl phosphate 153.06
    4-methyl-2-pentanol 91.61
    propionitrile 154.38
    vinylene carbonate 247.0
    1,1,2-trichlorotrifluoroethane 341.98
    DMS 266.02
    cumene 132.87
    2-octanol 92.23
    2-hexanone 296.93
    octyl acetate 174.17
    limonene 239.95
    1,2-dimethoxyethane 543.78
    ethyl orthosilicate 162.11
    tributyl phosphate 110.23
    diacetone alcohol 262.04
    N,N-dimethylaniline 255.37
    acrylonitrile 169.25
    aniline 232.68
    1,3-propanediol 83.73
    bromobenzene 386.1
    dibromomethane 428.81
    1,1,2,2-tetrachloroethane 564.83
    2-methyl-cyclohexyl acetate 259.23
    tetrabutyl urea 149.8
    diisobutyl methanol 139.93
    2-phenylethanol 254.09
    styrene 240.74
    dioctyl adipate 208.53
    dimethyl sulfate 192.28
    ethyl butyrate 298.12
    methyl lactate 98.78
    butyl lactate 138.22
    diethyl carbonate 192.34
    propanediol butyl ether 147.93
    triethyl orthoformate 243.24
    p-tert-butyltoluene 178.15
    methyl 4-tert-butylbenzoate 259.71
    morpholine 596.02
    tert-butylamine 103.17
    n-dodecanol 85.98
    dimethoxymethane 286.5
    ethylene carbonate 203.49
    cyrene 270.44
    2-ethoxyethyl acetate 383.86
    2-ethylhexyl acetate 301.47
    1,2,4-trichlorobenzene 390.51
    4-methylpyridine 433.42
    dibutyl ether 256.98
    2,6-dimethyl-4-heptanol 139.93
    DEF 298.83
    dimethyl isosorbide 564.19
    tetrachloroethylene 364.75
    eugenol 260.53
    triacetin 316.7
    span 80 231.33
    1,4-butanediol 52.38
    1,1-dichloroethane 370.12
    2-methyl-1-pentanol 135.82
    methyl formate 99.9
    2-methyl-1-butanol 114.81
    n-decane 53.93
    butyronitrile 173.69
    3,7-dimethyl-1-octanol 156.58
    1-chlorooctane 134.36
    1-chlorotetradecane 76.28
    n-nonane 52.73
    undecane 42.84
    tert-butylcyclohexane 73.79
    cyclooctane 68.92
    cyclopentanol 153.09
    tetrahydropyran 559.22
    tert-amyl methyl ether 273.12
    2,5,8-trioxanonane 504.73
    1-hexene 133.01
    2-isopropoxyethanol 224.51
    2,2,2-trifluoroethanol 63.91
    methyl butyrate 271.3

    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