3-Nitrobenzaldehyde

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  • Identifiers

    CAS number
    99-61-6

    Molecular formula
    C7H5NO3

    SMILES
    C1=CC(=CC(=C1)[N+](=O)[O-])C=O

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Sweet 52.43%
    Almond 43.57%
    Vanilla 40.67%
    Bitter 40.29%
    Burnt 39.58%
    Caramellic 38.91%
    Nutty 38.31%
    Spicy 37.63%
    Phenolic 37.5%
    Balsamic 35.92%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    Molecular weight
    151.12 g/mol

    Flash point est.
    122.37 ˚C

  • Synonyms

    • 3-NITROBENZALDEHYDE
    • 99-61-6
    • m-Nitrobenzaldehyde
    • Benzaldehyde, 3-nitro-
    • 3-Formylnitrobenzene
    • meta-nitrobenzaldehyde
    • 5-Nitrobenzaldehyde
    • Benzaldehyde, m-nitro-
    • 3-nitro-benzaldehyde
    • MFCD00007249
    • CCRIS 1784
    • NSC 5504
    • EINECS 202-772-6
    • UNII-G4O92KO71Z
    • G4O92KO71Z
    • DTXSID8049383
    • AI3-08906
    • NSC-5504
    • 3-Nitrobenzenecarboxaldehyde
    • DTXCID5029342
    • EC 202-772-6
    • meta-nitrobenzaldehyde m-nitrobenzaldehyde
    • mNitrobenzaldehyde
    • 5nitrobenzaldehyde
    • 3Formylnitrobenzene
    • 3-nitrobenzaldehyle
    • m-nitro-benzaldehyde
    • Benzaldehyde, mnitro
    • 3-nitro benzaldehyde
    • Benzaldehyde, 3nitro
    • 3-nitrobenzenealdehyde
    • (3-nitrophenyl)methanone
    • WLN: WNR CVH
    • 3-nitrophenylcarboxaldehyde
    • 3-Nitrobenzaldehyde, 99%
    • SCHEMBL54487
    • CHEMBL238132
    • NSC5504
    • CHEBI:231487
    • Tox21_202955
    • BBL011958
    • STK199270
    • AKOS000118886
    • CS-W018126
    • FN34469
    • HY-W017410
    • PS-3388
    • CAS-99-61-6
    • NCGC00260501-01
    • AC-10904
    • SY001556
    • 3-Nitrobenzaldehyde, ReagentPlus(R), 99%
    • DB-024310
    • N0129
    • NS00001222
    • EN300-18024
    • 3-Nitrobenzaldehyde, technical, >=95% (GC)
    • AP-065/40233249
    • 3-Nitrobenzaldehyde, Vetec(TM) reagent grade, 98%
    • Q2816007
    • Z57127514
    • F1294-0141
    • 202-772-6
    • cyclohexane-1,2-diamine; 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxo-furan-2-olate; platinum(2+)

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 200.06
    methanol 620.82
    isopropanol 38.41
    water 1.34
    ethyl acetate 524.56
    n-propanol 102.44
    acetone 1001.65
    n-butanol 69.07
    acetonitrile 1090.01
    DMF 1638.87
    toluene 286.97
    isobutanol 35.58
    1,4-dioxane 484.19
    methyl acetate 913.81
    THF 544.59
    2-butanone 638.75
    n-pentanol 62.2
    sec-butanol 46.95
    n-hexane 2.13
    ethylene glycol 120.09
    NMP 738.94
    cyclohexane 2.49
    DMSO 823.16
    n-butyl acetate 167.21
    n-octanol 55.43
    chloroform 219.62
    n-propyl acetate 246.19
    acetic acid 363.21
    dichloromethane 451.85
    cyclohexanone 337.38
    propylene glycol 44.69
    isopropyl acetate 153.65
    DMAc 847.29
    2-ethoxyethanol 353.7
    isopentanol 48.11
    n-heptane 3.88
    ethyl formate 350.63
    1,2-dichloroethane 468.58
    n-hexanol 60.85
    2-methoxyethanol 646.53
    isobutyl acetate 82.73
    tetrachloromethane 17.26
    n-pentyl acetate 107.93
    transcutol 1709.46
    n-heptanol 36.9
    ethylbenzene 87.72
    MIBK 134.42
    2-propoxyethanol 233.13
    tert-butanol 56.06
    MTBE 88.54
    2-butoxyethanol 130.72
    propionic acid 181.35
    o-xylene 119.38
    formic acid 350.75
    diethyl ether 193.76
    m-xylene 120.09
    p-xylene 89.89
    chlorobenzene 179.37
    dimethyl carbonate 282.11
    n-octane 2.81
    formamide 1088.01
    cyclopentanone 563.63
    2-pentanone 355.14
    anisole 282.04
    cyclopentyl methyl ether 179.89
    gamma-butyrolactone 727.34
    1-methoxy-2-propanol 220.72
    pyridine 676.39
    3-pentanone 275.54
    furfural 767.51
    n-dodecane 3.91
    diethylene glycol 278.52
    diisopropyl ether 30.13
    tert-amyl alcohol 59.29
    acetylacetone 528.44
    n-hexadecane 4.72
    acetophenone 287.83
    methyl propionate 466.23
    isopentyl acetate 117.9
    trichloroethylene 864.63
    n-nonanol 51.51
    cyclohexanol 42.84
    benzyl alcohol 187.77
    2-ethylhexanol 40.46
    isooctanol 29.31
    dipropyl ether 59.1
    1,2-dichlorobenzene 159.39
    ethyl lactate 103.15
    propylene carbonate 264.11
    n-methylformamide 1116.71
    2-pentanol 35.16
    n-pentane 1.83
    1-propoxy-2-propanol 117.6
    1-methoxy-2-propyl acetate 184.37
    2-(2-methoxypropoxy) propanol 195.31
    mesitylene 50.73
    ε-caprolactone 320.21
    p-cymene 37.88
    epichlorohydrin 955.1
    1,1,1-trichloroethane 203.91
    2-aminoethanol 122.43
    morpholine-4-carbaldehyde 854.41
    sulfolane 517.54
    2,2,4-trimethylpentane 2.47
    2-methyltetrahydrofuran 281.93
    n-hexyl acetate 167.89
    isooctane 2.25
    2-(2-butoxyethoxy)ethanol 308.61
    sec-butyl acetate 112.06
    tert-butyl acetate 144.79
    decalin 4.92
    glycerin 104.03
    diglyme 656.92
    acrylic acid 261.84
    isopropyl myristate 57.1
    n-butyric acid 148.46
    acetyl acetate 275.02
    di(2-ethylhexyl) phthalate 53.53
    ethyl propionate 202.35
    nitromethane 2024.27
    1,2-diethoxyethane 304.63
    benzonitrile 287.15
    trioctyl phosphate 37.36
    1-bromopropane 106.11
    gamma-valerolactone 718.22
    n-decanol 40.09
    triethyl phosphate 60.68
    4-methyl-2-pentanol 24.98
    propionitrile 312.5
    vinylene carbonate 299.19
    1,1,2-trichlorotrifluoroethane 347.3
    DMS 264.75
    cumene 39.3
    2-octanol 28.05
    2-hexanone 204.82
    octyl acetate 82.25
    limonene 43.86
    1,2-dimethoxyethane 521.2
    ethyl orthosilicate 48.88
    tributyl phosphate 54.99
    diacetone alcohol 174.95
    N,N-dimethylaniline 130.52
    acrylonitrile 771.72
    aniline 181.7
    1,3-propanediol 149.45
    bromobenzene 171.2
    dibromomethane 184.14
    1,1,2,2-tetrachloroethane 368.25
    2-methyl-cyclohexyl acetate 80.72
    tetrabutyl urea 81.39
    diisobutyl methanol 26.21
    2-phenylethanol 128.48
    styrene 145.08
    dioctyl adipate 93.66
    dimethyl sulfate 358.61
    ethyl butyrate 120.72
    methyl lactate 169.67
    butyl lactate 84.13
    diethyl carbonate 96.2
    propanediol butyl ether 148.33
    triethyl orthoformate 68.19
    p-tert-butyltoluene 34.2
    methyl 4-tert-butylbenzoate 134.1
    morpholine 476.04
    tert-butylamine 22.84
    n-dodecanol 30.24
    dimethoxymethane 639.5
    ethylene carbonate 198.27
    cyrene 158.48
    2-ethoxyethyl acetate 267.44
    2-ethylhexyl acetate 92.17
    1,2,4-trichlorobenzene 188.33
    4-methylpyridine 609.89
    dibutyl ether 78.2
    2,6-dimethyl-4-heptanol 26.21
    DEF 481.44
    dimethyl isosorbide 281.25
    tetrachloroethylene 230.3
    eugenol 161.39
    triacetin 223.65
    span 80 106.56
    1,4-butanediol 66.21
    1,1-dichloroethane 259.9
    2-methyl-1-pentanol 50.98
    methyl formate 997.97
    2-methyl-1-butanol 45.11
    n-decane 5.75
    butyronitrile 182.84
    3,7-dimethyl-1-octanol 50.74
    1-chlorooctane 34.39
    1-chlorotetradecane 15.55
    n-nonane 4.77
    undecane 4.76
    tert-butylcyclohexane 4.45
    cyclooctane 1.58
    cyclopentanol 55.65
    tetrahydropyran 202.93
    tert-amyl methyl ether 84.02
    2,5,8-trioxanonane 424.46
    1-hexene 21.49
    2-isopropoxyethanol 157.34
    2,2,2-trifluoroethanol 161.83
    methyl butyrate 261.54

    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