2-(Ethylsulfanyl)pyridine--hydrogen bromide (1/1)

Overview IFRA Request a quote

  • Identifiers

    CAS number
    6313-76-4

    Molecular formula
    C7H10BrNS

    SMILES
    CCSC1=CC=CC=N1.Br

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 69.15%
    Meaty 67.76%
    Roasted 66.31%
    Coffee 56.66%
    Burnt 53.98%
    Nutty 45.59%
    Savory 42.6%
    Vegetable 41.31%
    Onion 40.75%
    Alliaceous 40.21%

     

    Flavor
    Green 53.65%
    Roasted 49.72%
    Vegetable 42.89%
    Meaty 42.75%
    Sulfury 40.27%
    Nutty 38.45%
    Coffee 35.58%
    Onion 34.48%
    Sulfurous 34.22%
    Earthy 28.9%

     

    Odor impact est.
    High

  • Properties

    pKa est.
    4.12 (weak acid)

    Molecular weight
    220.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    225°C

    Flash point

    • 80.77 ˚C est.

  • Synonyms

    • 6313-76-4
    • 2-(Ethylsulfanyl)pyridine--hydrogen bromide (1/1)
    • DTXSID00714812
    • NSC40186
    • NSC-40186
    • 6313-76-4

  • Applications

    2-(Ethylsulfanyl)pyridine--hydrogen bromide (1/1), CAS 6313-76-4, is a hydrogen bromide salt used as an intermediate and building block for the synthesis of heteroaryl compounds bearing a pyridine ring, supporting pharmaceutical APIs and related intermediates; it is also employed as a precursor in the development of agrochemicals and other functional derivatives in industrial chemicals; it serves as a versatile starting point in organic synthesis to introduce the thioethyl group and generate pyridinyl thioether derivatives for broader applications in materials; typical applications include precursors for dyes and pigments used in coatings and inks, with potential use in electronic materials or catalysis based on pyridine derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1124.93
    methanol 947.45
    isopropanol 764.79
    water 1.1
    ethyl acetate 1425.66
    n-propanol 838.13
    acetone 2384.71
    n-butanol 790.01
    acetonitrile 1856.47
    DMF 2813.35
    toluene 1160.22
    isobutanol 656.42
    1,4-dioxane 2222.05
    methyl acetate 1349.05
    THF 2548.1
    2-butanone 1669.05
    n-pentanol 555.56
    sec-butanol 685.91
    n-hexane 209.95
    ethylene glycol 203.7
    NMP 2258.67
    cyclohexane 557.03
    DMSO 3656.83
    n-butyl acetate 2007.4
    n-octanol 570.55
    chloroform 5238.99
    n-propyl acetate 1110.91
    acetic acid 1311.33
    dichloromethane 6085.68
    cyclohexanone 2868.56
    propylene glycol 245.71
    isopropyl acetate 712.22
    DMAc 1511.97
    2-ethoxyethanol 691.96
    isopentanol 582.83
    n-heptane 413.02
    ethyl formate 1291.68
    1,2-dichloroethane 3302.66
    n-hexanol 944.75
    2-methoxyethanol 1116.92
    isobutyl acetate 582.55
    tetrachloromethane 1100.94
    n-pentyl acetate 908.22
    transcutol 2054.57
    n-heptanol 461.98
    ethylbenzene 516.19
    MIBK 629.93
    2-propoxyethanol 1043.05
    tert-butanol 752.24
    MTBE 707.92
    2-butoxyethanol 611.22
    propionic acid 1015.08
    o-xylene 591.33
    formic acid 245.08
    diethyl ether 1059.29
    m-xylene 624.46
    p-xylene 683.54
    chlorobenzene 2002.29
    dimethyl carbonate 570.23
    n-octane 153.06
    formamide 509.37
    cyclopentanone 2868.67
    2-pentanone 1307.91
    anisole 866.73
    cyclopentyl methyl ether 1263.81
    gamma-butyrolactone 2907.04
    1-methoxy-2-propanol 749.58
    pyridine 2873.05
    3-pentanone 1072.08
    furfural 2637.56
    n-dodecane 124.41
    diethylene glycol 609.1
    diisopropyl ether 314.29
    tert-amyl alcohol 618.37
    acetylacetone 1363.94
    n-hexadecane 142.08
    acetophenone 897.96
    methyl propionate 1093.97
    isopentyl acetate 1169.62
    trichloroethylene 5566.5
    n-nonanol 459.9
    cyclohexanol 963.07
    benzyl alcohol 654.51
    2-ethylhexanol 663.18
    isooctanol 351.65
    dipropyl ether 1141.29
    1,2-dichlorobenzene 1571.97
    ethyl lactate 365.85
    propylene carbonate 1730.22
    n-methylformamide 1322.09
    2-pentanol 518.1
    n-pentane 220.63
    1-propoxy-2-propanol 912.25
    1-methoxy-2-propyl acetate 945.59
    2-(2-methoxypropoxy) propanol 544.65
    mesitylene 408.45
    ε-caprolactone 2120.63
    p-cymene 483.03
    epichlorohydrin 2701.36
    1,1,1-trichloroethane 2867.51
    2-aminoethanol 349.2
    morpholine-4-carbaldehyde 2029.49
    sulfolane 3258.62
    2,2,4-trimethylpentane 94.87
    2-methyltetrahydrofuran 1847.23
    n-hexyl acetate 1160.89
    isooctane 82.33
    2-(2-butoxyethoxy)ethanol 749.78
    sec-butyl acetate 545.57
    tert-butyl acetate 661.49
    decalin 195.42
    glycerin 316.55
    diglyme 1651.23
    acrylic acid 924.82
    isopropyl myristate 454.0
    n-butyric acid 1313.75
    acetyl acetate 841.22
    di(2-ethylhexyl) phthalate 367.23
    ethyl propionate 806.56
    nitromethane 2479.07
    1,2-diethoxyethane 1343.01
    benzonitrile 1632.74
    trioctyl phosphate 303.56
    1-bromopropane 1759.49
    gamma-valerolactone 2877.61
    n-decanol 352.0
    triethyl phosphate 404.62
    4-methyl-2-pentanol 261.48
    propionitrile 1374.85
    vinylene carbonate 1912.94
    1,1,2-trichlorotrifluoroethane 1509.5
    DMS 720.43
    cumene 318.88
    2-octanol 382.31
    2-hexanone 1044.81
    octyl acetate 571.23
    limonene 740.45
    1,2-dimethoxyethane 1556.28
    ethyl orthosilicate 385.55
    tributyl phosphate 407.41
    diacetone alcohol 617.04
    N,N-dimethylaniline 540.37
    acrylonitrile 1754.49
    aniline 998.57
    1,3-propanediol 569.12
    bromobenzene 2489.17
    dibromomethane 4144.23
    1,1,2,2-tetrachloroethane 3602.98
    2-methyl-cyclohexyl acetate 695.97
    tetrabutyl urea 567.74
    diisobutyl methanol 377.97
    2-phenylethanol 730.01
    styrene 788.43
    dioctyl adipate 594.75
    dimethyl sulfate 853.85
    ethyl butyrate 1274.3
    methyl lactate 437.09
    butyl lactate 574.85
    diethyl carbonate 783.41
    propanediol butyl ether 616.96
    triethyl orthoformate 709.06
    p-tert-butyltoluene 406.76
    methyl 4-tert-butylbenzoate 639.79
    morpholine 2091.4
    tert-butylamine 501.93
    n-dodecanol 298.24
    dimethoxymethane 1332.78
    ethylene carbonate 1560.61
    cyrene 528.53
    2-ethoxyethyl acetate 998.91
    2-ethylhexyl acetate 1023.98
    1,2,4-trichlorobenzene 1585.45
    4-methylpyridine 2542.32
    dibutyl ether 948.1
    2,6-dimethyl-4-heptanol 377.97
    DEF 1523.68
    dimethyl isosorbide 1041.68
    tetrachloroethylene 2491.45
    eugenol 637.35
    triacetin 792.19
    span 80 589.49
    1,4-butanediol 271.94
    1,1-dichloroethane 2965.03
    2-methyl-1-pentanol 439.79
    methyl formate 1226.54
    2-methyl-1-butanol 558.12
    n-decane 192.93
    butyronitrile 1590.5
    3,7-dimethyl-1-octanol 477.73
    1-chlorooctane 649.27
    1-chlorotetradecane 282.6
    n-nonane 211.42
    undecane 149.28
    tert-butylcyclohexane 152.22
    cyclooctane 188.56
    cyclopentanol 1073.85
    tetrahydropyran 2170.45
    tert-amyl methyl ether 528.45
    2,5,8-trioxanonane 1052.86
    1-hexene 606.85
    2-isopropoxyethanol 486.18
    2,2,2-trifluoroethanol 383.28
    methyl butyrate 1226.35

    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