Chlorothiazide

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  • Identifiers

    CAS number
    58-94-6

    Molecular formula
    C7H6ClN3O4S2

    SMILES
    C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 88.0%
    Cooked 19.7%
    Savory 16.96%
    Roasted 15.97%
    Burnt 15.71%
    Pungent 15.65%
    Bitter 14.07%
    Sulfurous 12.12%
    Meaty 11.56%
    Popcorn 10.86%

     

    Flavor
    Bitter 90.61%
    Odorless 30.01%
    Nitrile 19.7%
    Bland 18.93%
    Taco 18.45%
    Bread crust 18.08%
    Very strong 17.91%
    Roasted peanuts 17.79%
    Rotten 17.77%
    Indole 17.64%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.2

    pKa est.
    8.75 (weak base)

    Molecular weight
    295.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    727°C

    Melting point expt.

    • 648 to 649 °F (Decomposes) (NTP, 1992)
    • 342.5-343
    • Decomposes at 342.5-343 °C
    • 350 °C

    Flash point

    • 291.82 ˚C est.

    Solubility expt.

    • >44.4 [ug/mL] (The mean of the results at pH 7.4)
    • less than 1 mg/mL at 67.1 °F (NTP, 1992)
    • 266 mg/L (at 30 °C)
    • SOL IN WATER: 0 G/L @ PH 4, 0.65 G/L @ PH 7; SOL IN ALKALINE AQ SOLN
    • FREELY SOL IN DIMETHYLFORMAMIDE & DIMETHYL SULFOXIDE; SLIGHTLY SOL IN METHANOL & PYRIDINE; PRACTICALLY INSOL IN ETHER, BENZENE, & CHLOROFORM
    • 3.98e-01 g/L

  • Synonyms

    • chlorothiazide
    • 58-94-6
    • Diuril
    • Chlorthiazide
    • Chlorothiazid
    • Chlotride
    • Flumen
    • Chlorosal
    • Chlortiazid
    • Chlorurit
    • Clotride
    • Diuresal
    • Diurilix
    • Saluretil
    • Thiazide
    • Warduzide
    • Alurene
    • Diurite
    • Diutrid
    • Minzil
    • Salisan
    • Salunil
    • Saluric
    • Urinex
    • Yadalan
    • Neo-Dema
    • Chlorothiazidum
    • Clorotiazida
    • Sk-chlorothiazide
    • 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-, 1,1-dioxide
    • Chloriazid
    • Chlrosal
    • 6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
    • 6-Chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
    • component of Aldoclor
    • MFCD00058576
    • NSC 25693
    • NSC-25693
    • CHEBI:3640
    • DTXSID0022800
    • NSC25693
    • Diuril (TN)
    • 77W477J15H
    • MLS000028398
    • DTXCID802800
    • Chlorthiazid
    • Chlorthiazidum
    • 6-chloro-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
    • CAS-58-94-6
    • NCGC00015242-04
    • Clorotiazide
    • SMR000058429
    • 6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
    • Clorotiazide [DCIT]
    • Diuril Boluses
    • 6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
    • Diuril Boluses, Veterinary
    • CHLOROTHIAZIDE (MART.)
    • CHLOROTHIAZIDE [MART.]
    • Clorotiazida [INN-Spanish]
    • Chlorothiazidum [INN-Latin]
    • CHLOROTHIAZIDE (EP IMPURITY)
    • CHLOROTHIAZIDE [EP IMPURITY]
    • CHLOROTHIAZIDE (USP IMPURITY)
    • CHLOROTHIAZIDE [USP IMPURITY]
    • CHLOROTHIAZIDE (USP MONOGRAPH)
    • CHLOROTHIAZIDE [USP MONOGRAPH]
    • CCRIS 5999
    • HSDB 3030
    • SR-01000075604
    • HYDROCHLOROTHIAZIDE IMPURITY A (EP IMPURITY)
    • HYDROCHLOROTHIAZIDE IMPURITY A [EP IMPURITY]
    • EINECS 200-404-9
    • 6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide
    • Chlorothiazide (JAN/USP/INN)
    • Chlorothiazide [USP:INN:BAN]
    • UNII-77W477J15H
    • 6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo(1,2,4)thiadiazine-7-sulfonic acid amide
    • 6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[1,2,4]thiadiazine-7-sulfonic acid amide
    • Prestwick_56
    • EXURIL
    • YADULAN
    • Diupres (Salt/Mix)
    • Aldoclor (Salt/Mix)
    • RO-CHLOROZIDE
    • Spectrum_000134
    • Prestwick0_000251
    • Prestwick1_000251
    • Prestwick2_000251
    • Prestwick3_000251
    • Spectrum2_000154
    • Spectrum3_000342
    • Spectrum4_000280
    • Spectrum5_001446
    • Chlorothiazide (Standard)
    • Lopac-C-4911
    • CHEMBL842
    • C 4911
    • CHLOROTHIAZIDE [MI]
    • cid_2720
    • CHLOROTHIAZIDE [INN]
    • CHLOROTHIAZIDE [JAN]
    • Lopac0_000254
    • SCHEMBL22329
    • BSPBio_000062
    • BSPBio_002003
    • CHLOROTHIAZIDE [HSDB]
    • KBioGR_000780
    • KBioSS_000594
    • BIDD:GT0635
    • CHLOROTHIAZIDE [VANDF]
    • DivK1c_000675
    • SPECTRUM1500180
    • SPBio_000288
    • SPBio_002281
    • BPBio1_000070
    • GTPL4835
    • CHLOROTHIAZIDE [WHO-DD]
    • CHEMBL3392493
    • BDBM39351
    • Chlorothiazide, thiazide diuretic
    • HMS502B17
    • HY-B0224R
    • KBio1_000675
    • KBio2_000594
    • KBio2_003162
    • KBio2_005730
    • KBio3_001223

  • Applications

    Chlorothiazide (CAS 58-94-6) is primarily used as an active pharmaceutical ingredient in thiazide-type diuretic formulations, with additional application as an intermediate in the synthesis of related diuretic compounds. It is also employed as an analytical reference material for method development and quality control in pharmaceutical laboratories (e.g., HPLC and LC-MS), and may be used in research and development settings to explore diuretic mechanisms and structure-activity relationships. In some cases, it is handled as a chemical standard or starting material in process chemistry within contract research and manufacturing organizations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.17
    methanol 13.69
    isopropanol 1.05
    water 0.52
    ethyl acetate 1.98
    n-propanol 1.24
    acetone 13.9
    n-butanol 0.6
    acetonitrile 8.34
    DMF 66.65
    toluene 0.21
    isobutanol 0.37
    1,4-dioxane 6.9
    methyl acetate 4.61
    THF 12.67
    2-butanone 6.85
    n-pentanol 0.25
    sec-butanol 0.54
    n-hexane 0.02
    ethylene glycol 6.19
    NMP 99.27
    cyclohexane 0.06
    DMSO 70.35
    n-butyl acetate 2.42
    n-octanol 0.31
    chloroform 0.13
    n-propyl acetate 1.65
    acetic acid 9.19
    dichloromethane 0.53
    cyclohexanone 5.82
    propylene glycol 3.83
    isopropyl acetate 1.02
    DMAc 51.66
    2-ethoxyethanol 7.75
    isopentanol 0.28
    n-heptane 0.07
    ethyl formate 4.79
    1,2-dichloroethane 0.7
    n-hexanol 0.44
    2-methoxyethanol 24.54
    isobutyl acetate 0.41
    tetrachloromethane 0.03
    n-pentyl acetate 1.22
    transcutol 10.24
    n-heptanol 0.49
    ethylbenzene 0.1
    MIBK 0.84
    2-propoxyethanol 9.13
    tert-butanol 0.58
    MTBE 0.32
    2-butoxyethanol 4.62
    propionic acid 3.27
    o-xylene 0.21
    formic acid 23.53
    diethyl ether 0.96
    m-xylene 0.14
    p-xylene 0.2
    chlorobenzene 0.26
    dimethyl carbonate 4.19
    n-octane 0.03
    formamide 51.71
    cyclopentanone 17.11
    2-pentanone 2.71
    anisole 0.97
    cyclopentyl methyl ether 1.3
    gamma-butyrolactone 25.85
    1-methoxy-2-propanol 9.65
    pyridine 8.18
    3-pentanone 2.28
    furfural 35.27
    n-dodecane 0.02
    diethylene glycol 14.44
    diisopropyl ether 0.13
    tert-amyl alcohol 0.4
    acetylacetone 6.38
    n-hexadecane 0.02
    acetophenone 2.37
    methyl propionate 3.74
    isopentyl acetate 1.27
    trichloroethylene 0.9
    n-nonanol 0.34
    cyclohexanol 0.39
    benzyl alcohol 1.12
    2-ethylhexanol 0.28
    isooctanol 0.28
    dipropyl ether 1.01
    1,2-dichlorobenzene 0.27
    ethyl lactate 3.09
    propylene carbonate 6.44
    n-methylformamide 33.02
    2-pentanol 0.24
    n-pentane 0.03
    1-propoxy-2-propanol 5.13
    1-methoxy-2-propyl acetate 5.55
    2-(2-methoxypropoxy) propanol 4.87
    mesitylene 0.1
    ε-caprolactone 5.18
    p-cymene 0.22
    epichlorohydrin 8.67
    1,1,1-trichloroethane 0.11
    2-aminoethanol 5.3
    morpholine-4-carbaldehyde 57.7
    sulfolane 40.41
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.72
    n-hexyl acetate 0.98
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.14
    sec-butyl acetate 0.58
    tert-butyl acetate 0.93
    decalin 0.01
    glycerin 11.78
    diglyme 14.5
    acrylic acid 6.44
    isopropyl myristate 0.42
    n-butyric acid 2.09
    acetyl acetate 1.49
    di(2-ethylhexyl) phthalate 1.03
    ethyl propionate 1.38
    nitromethane 43.34
    1,2-diethoxyethane 2.08
    benzonitrile 1.81
    trioctyl phosphate 0.61
    1-bromopropane 0.17
    gamma-valerolactone 43.57
    n-decanol 0.26
    triethyl phosphate 1.22
    4-methyl-2-pentanol 0.11
    propionitrile 2.35
    vinylene carbonate 6.33
    1,1,2-trichlorotrifluoroethane 10.7
    DMS 1.99
    cumene 0.08
    2-octanol 0.22
    2-hexanone 1.48
    octyl acetate 0.69
    limonene 0.29
    1,2-dimethoxyethane 13.44
    ethyl orthosilicate 0.83
    tributyl phosphate 0.7
    diacetone alcohol 3.23
    N,N-dimethylaniline 0.84
    acrylonitrile 6.83
    aniline 1.0
    1,3-propanediol 4.98
    bromobenzene 0.13
    dibromomethane 0.21
    1,1,2,2-tetrachloroethane 0.59
    2-methyl-cyclohexyl acetate 1.42
    tetrabutyl urea 1.91
    diisobutyl methanol 0.19
    2-phenylethanol 1.53
    styrene 0.15
    dioctyl adipate 1.19
    dimethyl sulfate 10.29
    ethyl butyrate 2.16
    methyl lactate 8.26
    butyl lactate 2.43
    diethyl carbonate 1.61
    propanediol butyl ether 3.49
    triethyl orthoformate 1.65
    p-tert-butyltoluene 0.19
    methyl 4-tert-butylbenzoate 2.92
    morpholine 9.44
    tert-butylamine 0.18
    n-dodecanol 0.19
    dimethoxymethane 17.02
    ethylene carbonate 3.7
    cyrene 12.0
    2-ethoxyethyl acetate 3.48
    2-ethylhexyl acetate 0.96
    1,2,4-trichlorobenzene 0.46
    4-methylpyridine 3.5
    dibutyl ether 0.37
    2,6-dimethyl-4-heptanol 0.19
    DEF 6.62
    dimethyl isosorbide 12.74
    tetrachloroethylene 0.46
    eugenol 4.28
    triacetin 3.15
    span 80 3.06
    1,4-butanediol 1.38
    1,1-dichloroethane 0.18
    2-methyl-1-pentanol 0.15
    methyl formate 25.13
    2-methyl-1-butanol 0.27
    n-decane 0.03
    butyronitrile 1.38
    3,7-dimethyl-1-octanol 0.2
    1-chlorooctane 0.09
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 1.07
    tetrahydropyran 1.7
    tert-amyl methyl ether 0.34
    2,5,8-trioxanonane 9.86
    1-hexene 0.06
    2-isopropoxyethanol 2.46
    2,2,2-trifluoroethanol 4.64
    methyl butyrate 2.31

    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