Chlordiazepoxide

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  • Identifiers

    CAS number
    58-25-3

    Molecular formula
    C16H14ClN3O

    SMILES
    CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 32.11%
    Sweet 28.78%
    Bitter 25.92%
    Roasted 25.31%
    Fruity 23.91%
    Grape 23.82%
    Animal 22.68%
    Burnt 22.37%
    Cooked 21.99%
    Floral 21.51%

     

    Flavor
    Bitter 84.94%
    Odorless 25.45%
    Nitrile 20.96%
    Very strong 20.64%
    Indole 20.17%
    Cedarleaf 20.1%
    Bread crust 19.93%
    Cereal 19.62%
    Taco 19.62%
    Lovage 19.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.32 (weak base)

    Molecular weight
    299.75 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    522°C

    Melting point expt.

    • 236-236.5
    • 236-236.5 °C

    Flash point

    • 241.92 ˚C est.

    Solubility expt.

    • 2000 mg/L
    • FREELY SOL IN WATER; SPARINGLY SOL IN ETHANOL; INSOL IN CHLOROFORM, DIETHYL ETHER & PETROLEUM ETHER /CHLORDIAZEPOXIDE HYDROCHLORIDE/
    • Crystals from methanol, mp 213 °C. Sol in water. /Hydrochloride/
    • 1 G/MORE THAN 10,000 ML WATER
    • 20 mg/ml in alcohol @ 25 °C
    • 1 G/6250 ML CHLOROFORM
    • 1 G/130 ML ETHER

  • Synonyms

    • chlordiazepoxide
    • 58-25-3
    • Methaminodiazepoxide
    • Librium
    • Chlozepid
    • Librelease
    • Libritabs
    • Elenium
    • Chlorodiazepoxide
    • Clopoxide
    • Helogaphen
    • Silibrin
    • Multum
    • Radepur
    • Risolid
    • Tropium
    • Sonimen
    • Zeisin
    • Chlordiazepoxidum
    • Clordiazepoxido
    • Lygen
    • Chloradiazepoxide
    • Balance (pharmaceutical)
    • 3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide
    • Chlordiazepoxidum [INN-Latin]
    • Clordiazepoxido [INN-Spanish]
    • 7-Chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide
    • Libritabs (TN)
    • Chlordiazepoxide civ
    • 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine
    • HSDB 3028
    • 6RZ6XEZ3CR
    • EINECS 200-371-0
    • Chloridiazepide
    • Kalmocaps
    • Viopsicol
    • Control
    • Decacil
    • Ifibrium
    • Librinin
    • Menrium
    • Mesural
    • Mildmen
    • Napoton
    • Psicosan
    • Zetran
    • CHEMBL451
    • Chlordiazepoxide [USP:INN:BAN:JAN]
    • 7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine 4-oxide
    • 7-Chlor-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxid [German]
    • CHLORDIAZEPOXIDE [MI]
    • CHLORDIAZEPOXIDE [INN]
    • CHLORDIAZEPOXIDE [JAN]
    • CHLORDIAZEPOXIDE [HSDB]
    • CHEBI:3611
    • CHLORDIAZEPOXIDE [VANDF]
    • CHLORDIAZEPOXIDE [MART.]
    • Disarim
    • DTXCID2026022
    • DTXSID4046022
    • 7-Chlor-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxid
    • Clordiazepossido
    • CHLORDIAZEPOXIDE [WHO-DD]
    • Eden-psich
    • Chlordiazepoxydum
    • 3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide
    • CHLORDIAZEPOXIDE CIV [USP-RS]
    • CHLORDIAZEPOXIDE [ORANGE BOOK]
    • CHLORDIAZEPOXIDE [EP MONOGRAPH]
    • CHLORDIAZEPOXIDE [USP MONOGRAPH]
    • MENRIUM COMPONENT CHLORDIAZEPOXIDE
    • Chlordiazepoxide Base
    • LIMBITROL COMPONENT CHLORDIAZEPOXIDE
    • 7-Chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide
    • 7-Chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepine-4-oxide
    • LIMBITROL DS COMPONENT CHLORDIAZEPOXIDE
    • Clordiazepossido [Italian]
    • Chlordiazepoxidum (INN-Latin)
    • Clordiazepoxido (INN-Spanish)
    • CHLORDIAZEPOXIDE (MART.)
    • CHLORDIAZEPOXIDE CIV (USP-RS)
    • 7-chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepin-4-ium-4-olate
    • Chlordiazepoxide (USP:INN:BAN:JAN)
    • CHLORDIAZEPOXIDE (EP MONOGRAPH)
    • CAS-58-25-3
    • CHLORDIAZEPOXIDE (USP MONOGRAPH)
    • SMR000469226
    • Chlordiazepoxide (1.0 mg/mL in Methanol)
    • UNII-6RZ6XEZ3CR
    • Angirex
    • Klopoxid
    • Sarlib
    • Metaminodiazepoxide
    • chlordiazepoxide-hcl
    • 7-Cloro-2-metilamino-5-fenil-3H-1,4-benzodiazepina 4-ossido [Italian]
    • Chlordiazep-oxide HCl
    • 7-Cloro-2-metilamino-5-fenil-3H-1,4-benzodiazepina 4-ossido
    • Spectrum2_001157
    • Spectrum4_000578
    • Spectrum5_001623
    • 3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl, 4-oxide
    • SCHEMBL18474
    • KBioGR_001016
    • MLS001066622
    • MLS001424220
    • MLS003899195
    • DivK1c_000995
    • SCHEMBL145243
    • SPBio_001113
    • LIBRIUM /HYDROCHLORIDE/
    • GTPL3370
    • CHEBI:94781
    • HMS503G11
    • KBio1_000995
    • DTXSID40861935
    • N05BA02
    • ANTSCNMPPGJYLG-UHFFFAOYSA-N
    • BUCORZSTKDOEKQ-UHFFFAOYSA-N
    • NINDS_000995
    • HMS2052C19
    • HMS2231M10
    • HMS3373M10
    • HMS3394C19
    • 7 Chloro 2 methylamino 5 phenyl 3H 1,4 benzodiazepine 4 oxide
    • 7-Chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepine 4-oxide
    • Chlordiazepoxide (JP18/USP/INN)
    • Tox21_111567
    • Tox21_111568

  • Applications

    Chlordiazepoxide, CAS 58-25-3, is an active pharmaceutical ingredient (API) in benzodiazepine medications and is used in pharmaceutical manufacturing to formulate finished dosage forms. Its applications include serving as a reference compound in pharmacology research and as a standard for analytical methods, quality control and stability testing; it is involved in formulation development and process optimization in pharmaceutical production and may support regulatory submissions. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.77
    methanol 32.53
    isopropanol 9.75
    water 0.06
    ethyl acetate 30.61
    n-propanol 15.85
    acetone 66.88
    n-butanol 12.29
    acetonitrile 28.54
    DMF 353.17
    toluene 14.89
    isobutanol 11.71
    1,4-dioxane 82.32
    methyl acetate 43.29
    THF 183.37
    2-butanone 60.67
    n-pentanol 16.34
    sec-butanol 8.66
    n-hexane 0.1
    ethylene glycol 24.09
    NMP 171.71
    cyclohexane 0.39
    DMSO 270.88
    n-butyl acetate 25.12
    n-octanol 7.46
    chloroform 167.29
    n-propyl acetate 30.33
    acetic acid 60.56
    dichloromethane 176.87
    cyclohexanone 94.28
    propylene glycol 18.13
    isopropyl acetate 16.52
    DMAc 228.5
    2-ethoxyethanol 57.7
    isopentanol 13.15
    n-heptane 0.36
    ethyl formate 55.4
    1,2-dichloroethane 83.55
    n-hexanol 15.75
    2-methoxyethanol 94.15
    isobutyl acetate 20.78
    tetrachloromethane 6.43
    n-pentyl acetate 19.73
    transcutol 76.08
    n-heptanol 11.2
    ethylbenzene 7.63
    MIBK 19.68
    2-propoxyethanol 55.92
    tert-butanol 10.82
    MTBE 5.51
    2-butoxyethanol 36.66
    propionic acid 30.78
    o-xylene 7.6
    formic acid 46.84
    diethyl ether 6.64
    m-xylene 8.26
    p-xylene 10.14
    chlorobenzene 42.96
    dimethyl carbonate 49.6
    n-octane 0.22
    formamide 76.12
    cyclopentanone 162.91
    2-pentanone 34.38
    anisole 31.4
    cyclopentyl methyl ether 27.74
    gamma-butyrolactone 168.96
    1-methoxy-2-propanol 50.45
    pyridine 133.13
    3-pentanone 26.7
    furfural 213.12
    n-dodecane 0.37
    diethylene glycol 69.26
    diisopropyl ether 1.66
    tert-amyl alcohol 8.82
    acetylacetone 56.85
    n-hexadecane 0.44
    acetophenone 43.02
    methyl propionate 41.35
    isopentyl acetate 22.7
    trichloroethylene 240.64
    n-nonanol 8.12
    cyclohexanol 14.22
    benzyl alcohol 45.41
    2-ethylhexanol 10.64
    isooctanol 9.64
    dipropyl ether 9.97
    1,2-dichlorobenzene 40.27
    ethyl lactate 31.76
    propylene carbonate 79.96
    n-methylformamide 117.96
    2-pentanol 5.92
    n-pentane 0.09
    1-propoxy-2-propanol 33.53
    1-methoxy-2-propyl acetate 37.12
    2-(2-methoxypropoxy) propanol 33.14
    mesitylene 3.91
    ε-caprolactone 69.52
    p-cymene 6.79
    epichlorohydrin 213.99
    1,1,1-trichloroethane 35.41
    2-aminoethanol 25.67
    morpholine-4-carbaldehyde 182.12
    sulfolane 197.32
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 49.38
    n-hexyl acetate 18.76
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 39.6
    sec-butyl acetate 16.85
    tert-butyl acetate 15.37
    decalin 0.53
    glycerin 48.19
    diglyme 83.88
    acrylic acid 48.26
    isopropyl myristate 9.48
    n-butyric acid 37.58
    acetyl acetate 27.57
    di(2-ethylhexyl) phthalate 18.56
    ethyl propionate 24.82
    nitromethane 141.66
    1,2-diethoxyethane 25.35
    benzonitrile 53.34
    trioctyl phosphate 11.73
    1-bromopropane 15.07
    gamma-valerolactone 209.45
    n-decanol 6.47
    triethyl phosphate 18.23
    4-methyl-2-pentanol 5.66
    propionitrile 27.04
    vinylene carbonate 98.97
    1,1,2-trichlorotrifluoroethane 169.43
    DMS 30.19
    cumene 5.41
    2-octanol 5.94
    2-hexanone 30.57
    octyl acetate 13.23
    limonene 7.66
    1,2-dimethoxyethane 92.05
    ethyl orthosilicate 15.32
    tributyl phosphate 13.68
    diacetone alcohol 30.44
    N,N-dimethylaniline 19.91
    acrylonitrile 55.09
    aniline 37.83
    1,3-propanediol 30.33
    bromobenzene 37.61
    dibromomethane 65.07
    1,1,2,2-tetrachloroethane 137.83
    2-methyl-cyclohexyl acetate 23.0
    tetrabutyl urea 20.26
    diisobutyl methanol 5.93
    2-phenylethanol 36.44
    styrene 11.8
    dioctyl adipate 20.03
    dimethyl sulfate 91.78
    ethyl butyrate 23.13
    methyl lactate 48.75
    butyl lactate 25.19
    diethyl carbonate 21.13
    propanediol butyl ether 27.25
    triethyl orthoformate 19.92
    p-tert-butyltoluene 5.6
    methyl 4-tert-butylbenzoate 30.72
    morpholine 95.82
    tert-butylamine 4.06
    n-dodecanol 5.06
    dimethoxymethane 110.11
    ethylene carbonate 67.7
    cyrene 60.2
    2-ethoxyethyl acetate 33.95
    2-ethylhexyl acetate 17.98
    1,2,4-trichlorobenzene 56.8
    4-methylpyridine 79.4
    dibutyl ether 6.94
    2,6-dimethyl-4-heptanol 5.93
    DEF 54.64
    dimethyl isosorbide 61.03
    tetrachloroethylene 75.79
    eugenol 40.21
    triacetin 29.65
    span 80 27.24
    1,4-butanediol 21.15
    1,1-dichloroethane 43.35
    2-methyl-1-pentanol 15.12
    methyl formate 122.59
    2-methyl-1-butanol 11.38
    n-decane 0.49
    butyronitrile 25.25
    3,7-dimethyl-1-octanol 7.77
    1-chlorooctane 3.74
    1-chlorotetradecane 1.89
    n-nonane 0.35
    undecane 0.42
    tert-butylcyclohexane 0.43
    cyclooctane 0.13
    cyclopentanol 24.91
    tetrahydropyran 40.96
    tert-amyl methyl ether 6.16
    2,5,8-trioxanonane 58.7
    1-hexene 1.45
    2-isopropoxyethanol 35.31
    2,2,2-trifluoroethanol 41.46
    methyl butyrate 36.74

    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