1H-Benzotriazole

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  • Identifiers

    CAS number
    95-14-7

    Molecular formula
    C6H5N3

    SMILES
    C1=CC2=NNN=C2C=C1

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Burnt 55.74%
    Nutty 48.86%
    Roasted 47.86%
    Musty 45.37%
    Coffee 37.45%
    Earthy 37.05%
    Fruity 31.47%
    Pungent 31.26%
    Meaty 31.19%
    Animal 30.1%

    Scent© AI

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.68 (neutral)

    Molecular weight
    119.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 208 to 212 °F (NTP, 1992)
    • 100 °C
    • 98.5 °C

    Boiling point

    • 399 °F at 15 mmHg (NTP, 1992)
    • BP: 204 °C at 15 mm Hg
    • Decomposes below the boiling point at 260 °C
    • at 2 kPa: 204 °C

    Flash point est.
    149.17 ˚C

    Flash point expt.

    • 170 °C (338 °F) - closed cup
    • 190-195 °C o.c.

    Solubility expt.

    • 1 to 5 mg/mL at 74.7 °F (NTP, 1992)
    • In water, 1.98X10+4 mg/L at 25 °C
    • In water, 1-5 g/L at 23.7 °C
    • Slightly soluble in water
    • Soluble in alcohol, benzene, toluene, chloroform and N,N-dimethylformamide
    • Soluble in ethanol, benzene, chloroform, toluene, DMF
    • Solubility in water, g/100ml: 2 (moderate)

  • Synonyms

    • 1H-Benzotriazole
    • Benzotriazole
    • 95-14-7
    • 1,2,3-BENZOTRIAZOLE
    • 2H-Benzotriazole
    • 1H-Benzo[d][1,2,3]triazole
    • Azimidobenzene
    • 1H-1,2,3-Benzotriazole
    • Aziminobenzene
    • Benztriazole
    • Benzisotriazole
    • Benzene azimide
    • Cobratec #99
    • 2,3-Diazaindole
    • 1,2-Aminoazophenylene
    • Pseudoazimidobenzene
    • 273-02-9
    • 1,2,3-Triazaindene
    • 2H-benzo[d][1,2,3]triazole
    • Cobratec 99
    • 1,2,-Aminozophenylene
    • 1,2,3-Triaza-1H-indene
    • Cobratec 35G
    • NSC-3058
    • 1,2,3-1h-benzotriazole
    • Verzone Crystal
    • NCI-C03521
    • Kemitec TT
    • Rusmin R
    • Seetec BT
    • 27556-51-0
    • CCRIS 78
    • DTXSID6020147
    • U-6233
    • CHEBI:75331
    • HSDB 4143
    • EINECS 202-394-1
    • MFCD00005699
    • UNII-86110UXM5Y
    • BRN 0112133
    • AI3-15984
    • 86110UXM5Y
    • DTXCID00147
    • EC 202-394-1
    • 4-26-00-00093 (Beilstein Handbook Reference)
    • 1H-Benzotriazol
    • Benzotriazole (VAN)
    • Entek
    • BtaH
    • CAS-95-14-7
    • Irgastab I 489
    • azaindazole
    • benzotriazol
    • ISK 3
    • aza-indazole
    • 3uzj
    • 1 h-benzotriazole
    • 1,3-Triazaindene
    • 0CT
    • 1,3-Benzotriazole
    • Cobratec No. 99
    • 1,2-Aminozophenylene
    • 1,2,3-Benztriazole
    • 1H-1,3-Benzotriazole
    • 1,3-Triaza-1H-indene
    • 1H-Benzotriazole (VAN8C
    • WLN: T56 BMNNJ
    • SCHEMBL8956
    • 1H-BT
    • MLS002302971
    • CHEMBL84963
    • 1H-benzo-[1,2,3]triazole
    • D 32-108
    • 1H-BENZOTRIAZOLE [MI]
    • BDBM36293
    • NSC3058
    • Benzotriazole, analytical standard
    • HMS3091M10
    • Benzotriazole, reagent grade, 97%
    • CS-D1407
    • HY-Y0688
    • STR01561
    • Tox21_201501
    • Tox21_302934
    • BDBM50234613
    • MSK159039
    • STL281967
    • Benzotriazole, ReagentPlus(R), 99%
    • 1,2,3-BENZOTRIAZOLE [HSDB]
    • 1H-Benzotriazole, >=98.0% (N)
    • AKOS000119181
    • AKOS025396849
    • FB01299
    • PS-3644
    • NCGC00091322-01
    • NCGC00091322-02
    • NCGC00091322-03
    • NCGC00256574-01
    • NCGC00259052-01
    • BP-21454
    • SMR001252218
    • 1ST159039
    • DB-022595
    • MSK159039-1000
    • B0094
    • NS00010261
    • Benzotriazole, Vetec(TM) reagent grade, 98%
    • EN300-17964
    • Benzotriazole Solution in Toluene, 1000?g/mL
    • Benzotriazole Solution in Toluene, 1000mug/mL
    • D77352
    • G85866
    • AB00374479-06
    • 1ST159039-1000
    • AC-907/34124039
    • Q220672
    • Z57127352
    • F2190-0645
    • InChI=1/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9
    • 202-394-1
    • BTR

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.47
    methanol 33.34
    isopropanol 18.36
    water 1.36
    ethyl acetate 5.8
    n-propanol 22.84
    acetone 15.34
    n-butanol 18.88
    acetonitrile 6.28
    DMF 41.3
    toluene 0.61
    isobutanol 16.47
    1,4-dioxane 9.05
    methyl acetate 8.48
    THF 34.5
    2-butanone 14.54
    n-pentanol 20.54
    sec-butanol 17.64
    n-hexane 1.67
    ethylene glycol 16.3
    NMP 37.13
    cyclohexane 0.4
    DMSO 52.02
    n-butyl acetate 6.98
    n-octanol 6.74
    chloroform 8.74
    n-propyl acetate 7.43
    acetic acid 21.14
    dichloromethane 10.34
    cyclohexanone 14.29
    propylene glycol 13.63
    isopropyl acetate 4.29
    DMAc 30.36
    2-ethoxyethanol 34.29
    isopentanol 14.98
    n-heptane 1.56
    ethyl formate 8.57
    1,2-dichloroethane 8.66
    n-hexanol 10.82
    2-methoxyethanol 41.52
    isobutyl acetate 5.82
    tetrachloromethane 2.02
    n-pentyl acetate 9.24
    transcutol 108.6
    n-heptanol 7.36
    ethylbenzene 1.45
    MIBK 9.28
    2-propoxyethanol 22.86
    tert-butanol 14.05
    MTBE 7.07
    2-butoxyethanol 18.17
    propionic acid 15.28
    o-xylene 1.15
    formic acid 21.12
    diethyl ether 9.33
    m-xylene 0.95
    p-xylene 2.46
    chlorobenzene 2.99
    dimethyl carbonate 4.94
    n-octane 0.92
    formamide 34.16
    cyclopentanone 23.9
    2-pentanone 10.87
    anisole 6.77
    cyclopentyl methyl ether 8.55
    gamma-butyrolactone 27.05
    1-methoxy-2-propanol 29.23
    pyridine 9.04
    3-pentanone 8.49
    furfural 26.73
    n-dodecane 0.74
    diethylene glycol 26.7
    diisopropyl ether 2.98
    tert-amyl alcohol 13.99
    acetylacetone 9.78
    n-hexadecane 0.78
    acetophenone 9.46
    methyl propionate 7.76
    isopentyl acetate 7.57
    trichloroethylene 13.62
    n-nonanol 6.89
    cyclohexanol 8.48
    benzyl alcohol 9.64
    2-ethylhexanol 7.38
    isooctanol 6.91
    dipropyl ether 7.93
    1,2-dichlorobenzene 4.59
    ethyl lactate 9.67
    propylene carbonate 13.55
    n-methylformamide 23.8
    2-pentanol 13.04
    n-pentane 1.28
    1-propoxy-2-propanol 16.85
    1-methoxy-2-propyl acetate 9.72
    2-(2-methoxypropoxy) propanol 23.82
    mesitylene 0.93
    ε-caprolactone 14.33
    p-cymene 2.52
    epichlorohydrin 26.43
    1,1,1-trichloroethane 4.49
    2-aminoethanol 23.45
    morpholine-4-carbaldehyde 30.16
    sulfolane 40.41
    2,2,4-trimethylpentane 0.95
    2-methyltetrahydrofuran 15.98
    n-hexyl acetate 11.24
    isooctane 0.67
    2-(2-butoxyethoxy)ethanol 30.27
    sec-butyl acetate 5.11
    tert-butyl acetate 5.92
    decalin 0.76
    glycerin 24.94
    diglyme 44.85
    acrylic acid 16.62
    isopropyl myristate 6.09
    n-butyric acid 14.22
    acetyl acetate 3.52
    di(2-ethylhexyl) phthalate 8.56
    ethyl propionate 6.78
    nitromethane 24.57
    1,2-diethoxyethane 19.17
    benzonitrile 7.28
    trioctyl phosphate 5.92
    1-bromopropane 5.71
    gamma-valerolactone 29.39
    n-decanol 5.62
    triethyl phosphate 6.7
    4-methyl-2-pentanol 8.12
    propionitrile 7.32
    vinylene carbonate 11.22
    1,1,2-trichlorotrifluoroethane 21.43
    DMS 9.23
    cumene 2.24
    2-octanol 5.76
    2-hexanone 11.44
    octyl acetate 7.4
    limonene 3.49
    1,2-dimethoxyethane 30.01
    ethyl orthosilicate 6.37
    tributyl phosphate 7.48
    diacetone alcohol 13.72
    N,N-dimethylaniline 6.88
    acrylonitrile 9.39
    aniline 4.16
    1,3-propanediol 25.47
    bromobenzene 1.82
    dibromomethane 6.46
    1,1,2,2-tetrachloroethane 11.14
    2-methyl-cyclohexyl acetate 8.38
    tetrabutyl urea 10.53
    diisobutyl methanol 5.46
    2-phenylethanol 8.24
    styrene 1.62
    dioctyl adipate 10.67
    dimethyl sulfate 10.98
    ethyl butyrate 7.61
    methyl lactate 11.61
    butyl lactate 12.5
    diethyl carbonate 6.03
    propanediol butyl ether 19.45
    triethyl orthoformate 7.19
    p-tert-butyltoluene 2.33
    methyl 4-tert-butylbenzoate 13.63
    morpholine 15.97
    tert-butylamine 8.43
    n-dodecanol 4.65
    dimethoxymethane 19.93
    ethylene carbonate 8.18
    cyrene 22.77
    2-ethoxyethyl acetate 14.62
    2-ethylhexyl acetate 5.84
    1,2,4-trichlorobenzene 5.55
    4-methylpyridine 6.33
    dibutyl ether 8.71
    2,6-dimethyl-4-heptanol 5.46
    DEF 12.98
    dimethyl isosorbide 32.28
    tetrachloroethylene 8.57
    eugenol 18.58
    triacetin 15.61
    span 80 16.6
    1,4-butanediol 18.0
    1,1-dichloroethane 5.13
    2-methyl-1-pentanol 16.26
    methyl formate 14.76
    2-methyl-1-butanol 15.49
    n-decane 1.11
    butyronitrile 7.82
    3,7-dimethyl-1-octanol 7.35
    1-chlorooctane 3.8
    1-chlorotetradecane 1.89
    n-nonane 1.0
    undecane 0.88
    tert-butylcyclohexane 0.96
    cyclooctane 0.25
    cyclopentanol 14.71
    tetrahydropyran 8.62
    tert-amyl methyl ether 7.45
    2,5,8-trioxanonane 36.72
    1-hexene 5.26
    2-isopropoxyethanol 21.92
    2,2,2-trifluoroethanol 12.17
    methyl butyrate 9.86

    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