Chlorambucil

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  • Identifiers

    CAS number
    305-03-3

    Molecular formula
    C14H19Cl2NO2

    SMILES
    C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Fishy 38.13%
    Odorless 36.29%
    Animal 31.55%
    Meaty 29.55%
    Savory 29.22%
    Cheesy 27.74%
    Sweet 26.6%
    Citrus 23.86%
    Ripe 21.66%
    Cooling 20.83%

     

    Flavor
    Odorless 47.85%
    Mild 40.07%
    Bland 25.4%
    Faint 21.92%
    Sweet-like 20.23%
    Slightly waxy 20.03%
    Bay oil 19.9%
    Nitrile 19.86%
    Sulfury 19.79%
    Glue 19.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.45 (neutral)

    Molecular weight
    304.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    441°C

    Melting point expt.

    • 147 to 151 °F (NTP, 1992)
    • 65 °C

    Flash point

    • 224.51 ˚C est.

    Solubility expt.

    • >45.6 [ug/mL] (The mean of the results at pH 7.4)
    • less than 0.1 mg/mL at 72 °F (NTP, 1992)
    • 12400 mg/L
    • Insoluble in water ... The sodium salt is soluble in water.
    • The free acid is soluble at 20 °C in 1.5 parts ethanol, 2 parts acetone, 2.5 parts chloroform and 2 parts ethyl acetate; soluble in benzene and ether. Readily soluble in acid or alkali.
    • 7.73e-02 g/L

  • Synonyms

    • chlorambucil
    • 305-03-3
    • Ambochlorin
    • Leukeran
    • Chloroambucil
    • Chloraminophen
    • Chlorbutin
    • Chloraminophene
    • Chlorobutine
    • Amboclorin
    • Ecloril
    • Chlorbutine
    • Chlorobutin
    • Lympholysin
    • Chlocambucil
    • Linfolizin
    • Linfolysin
    • Elcoril
    • Phenylbutyric acid nitrogen mustard
    • Leukersan
    • Leukoran
    • Chloorambucol
    • Chlorambucilum
    • Chlorbutinum
    • Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-
    • NSC-3088
    • Cb l348
    • Clorambucile
    • Clorambucilo
    • 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid
    • Clorambucile [DCIT]
    • Phenylbuttersaeure-lost
    • CB 1348
    • NSC 3088
    • Rcra waste number U035
    • Chlorambucilum [INN-Latin]
    • Clorambucilo [INN-Spanish]
    • 4-[p-[Bis(2-chloroethyl)amino]phenyl]butyric acid
    • 4-(4-(Bis(2-chloroethyl)amino)phenyl)butanoic acid
    • CB-1348
    • N,N-Di-2-chloroethyl-gamma-p-aminophenylbutyric acid
    • NCI-C03485
    • CCRIS 126
    • CHEBI:28830
    • Phenylbuttersaeure-lost [German]
    • 4-(Bis(2-chloroethyl)amino)benzenebutanoic acid
    • 4-[Bis(2-chloroethyl)amino]benzenebutanoic acid
    • HSDB 3026
    • LEUKERAN (TN)
    • NSC3088
    • 4-(p-Bis(beta-chloroethyl)aminophenyl)butyric acid
    • 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
    • Benzenebutanoic acid, 4-(bis(2-chloroethyl)amino)-
    • EINECS 206-162-0
    • MFCD00021783
    • Chlorambucil [USP:INN:BAN]
    • BRN 0999011
    • p-(N,N-Di-2-chloroethyl)aminophenyl butyric acid
    • 4-(p-(Bis(2-chloroethyl)amino)phenyl)butyric acid
    • DTXSID7020263
    • gamma-[p-Di(2-chloroethyl)aminophenyl]butyric acid
    • gamma-(p-Bis(2-chloroethyl)aminophenyl)butyric acid
    • AI3-26083
    • NCI-3088
    • 4-[Bis(2-chloroethyl)aminophenyl]butyric acid
    • 4-[Bis(2-chloroethyl)amino]benzenebutyric acid
    • CHLORAMBUCIL [MI]
    • p-(N,N-Di-2-chlorethylaminophenyl)butyric acid
    • CHLORAMBUCIL [INN]
    • CHLORAMBUCIL [JAN]
    • CHEMBL515
    • 18D0SL7309
    • CHLORAMBUCIL [HSDB]
    • CHLORAMBUCIL [IARC]
    • gamma-(p-bis(2-chloroethyl)aminophenyl)butyricacid
    • gamma-(p-Di(2-chloroethyl)aminophenyl)butyric acid
    • Butanoic acid, 4-(bis(2-chloroethyl)amino) benzene
    • CHLORAMBUCIL [VANDF]
    • Butyric acid, 4-(p-bis(2-chloroethyl)aminophenyl)-
    • CHLORAMBUCIL [MART.]
    • CHLORAMBUCIL [USP-RS]
    • CHLORAMBUCIL [WHO-DD]
    • CHLORAMBUCIL [WHO-IP]
    • DTXCID30263
    • MLS000028443
    • Kyselina 4-(N,N-bis-(2-chlorethyl)-p-aminofenyl)maselna
    • Elcorin
    • 4-(Bis(2-chloroethyl)amino)phenylbutyric acid
    • Kyselina 4-(N,N-bis-(2-chlorethyl)-p-aminofenyl)maselna [Czech]
    • CHLORAMBUCIL [ORANGE BOOK]
    • CHLORAMBUCIL [EP MONOGRAPH]
    • 4-14-00-01715 (Beilstein Handbook Reference)
    • CHLORAMBUCIL [USP MONOGRAPH]
    • .gamma.-[p-Di(2-chloroethyl)aminophenyl]butyric acid
    • CHLORAMBUCILUM [WHO-IP LATIN]
    • Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]-
    • N,N-Di-2-chloroethyl-.gamma.-p-aminophenylbutyric acid
    • NCGC00015199-08
    • CAS-305-03-3
    • SMR000058372
    • Leukeran tablets
    • 4-[Bis(2-chloroethyl)amino]phenylbutyric acid
    • CHLORAMBUCIL (IARC)
    • Chlorambucilum (INN-Latin)
    • Clorambucilo (INN-Spanish)
    • CHLORAMBUCIL (MART.)
    • CHLORAMBUCIL (USP-RS)
    • 4-(4-[Bis(2-chloroethyl)amino]phenyl)butyric acid
    • Butanoic acid, 4-(bis(2-chloroethyl)amino)benzene-
    • Chlorambucil (USP:INN:BAN)
    • .gamma.-(p-bis(2-chloroethyl)aminophenyl)butyric acid
    • .gamma.-[p-bis(2-chloroethyl)aminophenyl]butyric acid
    • Butyric acid, 4-(p-[bis(2-chloroethyl)amino]phenyl)-
    • p-N,N-Di-(.beta.-chloroethyl)aminophenyl butyric acid
    • C14H19Cl2NO2
    • CHLORAMBUCIL (EP MONOGRAPH)
    • CHLORAMBUCIL (USP MONOGRAPH)
    • SR-01000000062
    • 4-[4-[Bis(2-chloroethyl)amino]phenyl]butyric Acid
    • CB1348
    • 4-(p-Bis(.beta.-chloroethyl)aminophenyl)butyric acid
    • 4-[p-Bis(.beta.-chloroethyl)aminophenyl]butyric acid
    • RCRA waste no. U035
    • chlorambucilddv
    • clorambucil
    • GAMMA-[P-BIS(2-CHLOROETHYL)AMINOPHENYL]BUTYRIC ACID
    • Celkeran
    • BUTYRIC ACID, 4-(P-(BIS(2-CHLOROETHYL)AMINO)PHENYL)-

  • Applications

    Chlorambucil (CAS 305-03-3) is used in pharmaceutical contexts as an active ingredient in chemotherapy regimens for certain cancers and also serves as a building block in the synthesis of related nitrogen mustard derivatives for medicinal chemistry research; it is employed as an alkylating reagent in laboratory studies to investigate DNA crosslinking mechanisms and the effects of alkylation; in drug discovery and development, chlorambucil also functions as a precursor for synthesizing related compounds; due to its hazardous and cytotoxic nature, handling and use are subject to strict safety and regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 53.9
    methanol 109.97
    isopropanol 15.93
    water 3.5
    ethyl acetate 17.25
    n-propanol 36.26
    acetone 40.62
    n-butanol 26.19
    acetonitrile 6.71
    DMF 256.4
    toluene 4.83
    isobutanol 22.41
    1,4-dioxane 30.53
    methyl acetate 14.8
    THF 81.53
    2-butanone 23.77
    n-pentanol 32.47
    sec-butanol 16.44
    n-hexane 0.55
    ethylene glycol 44.15
    NMP 167.43
    cyclohexane 0.68
    DMSO 421.74
    n-butyl acetate 19.44
    n-octanol 6.52
    chloroform 49.99
    n-propyl acetate 25.1
    acetic acid 113.61
    dichloromethane 56.16
    cyclohexanone 64.55
    propylene glycol 40.82
    isopropyl acetate 14.0
    DMAc 319.84
    2-ethoxyethanol 125.98
    isopentanol 23.67
    n-heptane 0.63
    ethyl formate 25.16
    1,2-dichloroethane 40.81
    n-hexanol 15.91
    2-methoxyethanol 159.02
    isobutyl acetate 16.9
    tetrachloromethane 6.16
    n-pentyl acetate 13.96
    transcutol 291.73
    n-heptanol 10.87
    ethylbenzene 4.22
    MIBK 18.04
    2-propoxyethanol 67.36
    tert-butanol 24.25
    MTBE 9.24
    2-butoxyethanol 42.26
    propionic acid 38.51
    o-xylene 6.79
    formic acid 137.98
    diethyl ether 6.6
    m-xylene 6.92
    p-xylene 6.1
    chlorobenzene 10.66
    dimethyl carbonate 16.37
    n-octane 0.34
    formamide 181.5
    cyclopentanone 80.56
    2-pentanone 23.26
    anisole 17.88
    cyclopentyl methyl ether 26.19
    gamma-butyrolactone 90.28
    1-methoxy-2-propanol 83.23
    pyridine 25.99
    3-pentanone 18.26
    furfural 106.53
    n-dodecane 0.28
    diethylene glycol 92.17
    diisopropyl ether 3.08
    tert-amyl alcohol 23.32
    acetylacetone 44.89
    n-hexadecane 0.33
    acetophenone 30.84
    methyl propionate 23.26
    isopentyl acetate 19.95
    trichloroethylene 88.88
    n-nonanol 7.12
    cyclohexanol 24.78
    benzyl alcohol 32.74
    2-ethylhexanol 10.38
    isooctanol 10.05
    dipropyl ether 9.04
    1,2-dichlorobenzene 16.01
    ethyl lactate 28.05
    propylene carbonate 51.22
    n-methylformamide 89.61
    2-pentanol 10.45
    n-pentane 0.36
    1-propoxy-2-propanol 42.0
    1-methoxy-2-propyl acetate 37.77
    2-(2-methoxypropoxy) propanol 52.8
    mesitylene 5.12
    ε-caprolactone 59.69
    p-cymene 5.06
    epichlorohydrin 101.8
    1,1,1-trichloroethane 19.77
    2-aminoethanol 77.08
    morpholine-4-carbaldehyde 155.98
    sulfolane 167.09
    2,2,4-trimethylpentane 0.69
    2-methyltetrahydrofuran 31.17
    n-hexyl acetate 14.64
    isooctane 0.4
    2-(2-butoxyethoxy)ethanol 70.39
    sec-butyl acetate 14.49
    tert-butyl acetate 19.03
    decalin 0.94
    glycerin 90.38
    diglyme 132.77
    acrylic acid 46.03
    isopropyl myristate 6.78
    n-butyric acid 44.53
    acetyl acetate 17.46
    di(2-ethylhexyl) phthalate 15.78
    ethyl propionate 17.82
    nitromethane 120.18
    1,2-diethoxyethane 37.48
    benzonitrile 17.3
    trioctyl phosphate 9.39
    1-bromopropane 9.91
    gamma-valerolactone 144.99
    n-decanol 5.49
    triethyl phosphate 16.95
    4-methyl-2-pentanol 8.98
    propionitrile 7.67
    vinylene carbonate 47.49
    1,1,2-trichlorotrifluoroethane 150.36
    DMS 22.48
    cumene 4.75
    2-octanol 5.82
    2-hexanone 23.92
    octyl acetate 9.62
    limonene 6.48
    1,2-dimethoxyethane 119.3
    ethyl orthosilicate 16.29
    tributyl phosphate 12.65
    diacetone alcohol 42.24
    N,N-dimethylaniline 19.72
    acrylonitrile 14.78
    aniline 17.85
    1,3-propanediol 71.68
    bromobenzene 8.62
    dibromomethane 28.24
    1,1,2,2-tetrachloroethane 74.62
    2-methyl-cyclohexyl acetate 22.27
    tetrabutyl urea 20.08
    diisobutyl methanol 6.59
    2-phenylethanol 24.34
    styrene 4.53
    dioctyl adipate 18.99
    dimethyl sulfate 53.22
    ethyl butyrate 19.48
    methyl lactate 36.38
    butyl lactate 26.77
    diethyl carbonate 16.24
    propanediol butyl ether 46.25
    triethyl orthoformate 19.6
    p-tert-butyltoluene 4.9
    methyl 4-tert-butylbenzoate 32.25
    morpholine 63.75
    tert-butylamine 8.85
    n-dodecanol 4.14
    dimethoxymethane 82.17
    ethylene carbonate 37.53
    cyrene 68.76
    2-ethoxyethyl acetate 32.71
    2-ethylhexyl acetate 15.06
    1,2,4-trichlorobenzene 23.15
    4-methylpyridine 23.58
    dibutyl ether 6.92
    2,6-dimethyl-4-heptanol 6.59
    DEF 56.03
    dimethyl isosorbide 77.98
    tetrachloroethylene 50.8
    eugenol 41.96
    triacetin 35.27
    span 80 37.63
    1,4-butanediol 46.21
    1,1-dichloroethane 17.7
    2-methyl-1-pentanol 27.4
    methyl formate 53.66
    2-methyl-1-butanol 24.52
    n-decane 0.44
    butyronitrile 10.05
    3,7-dimethyl-1-octanol 8.35
    1-chlorooctane 2.56
    1-chlorotetradecane 1.24
    n-nonane 0.38
    undecane 0.34
    tert-butylcyclohexane 0.87
    cyclooctane 0.36
    cyclopentanol 28.83
    tetrahydropyran 17.97
    tert-amyl methyl ether 11.83
    2,5,8-trioxanonane 95.99
    1-hexene 2.83
    2-isopropoxyethanol 66.53
    2,2,2-trifluoroethanol 56.59
    methyl butyrate 28.77

    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