2-Nitrobenzaldehyde

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  • Identifiers

    CAS number
    552-89-6

    Molecular formula
    C7H5NO3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 45.96%
    Odorless 39.7%
    Burnt 37.69%
    Almond 35.12%
    Caramellic 34.98%
    Bitter 34.2%
    Nutty 34.06%
    Vanilla 33.37%
    Phenolic 32.88%
    Spicy 31.16%

     

    Flavor
    Bitter 50.41%
    Odorless 41.78%
    Nutty 29.9%
    Mild 27.1%
    Faint 23.37%
    Balsam 23.34%
    Urine 22.98%
    Nitrile 22.79%
    Phenolic 22.02%
    Bread crust 21.93%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.92 (neutral)

    Molecular weight
    151.12 g/mol

    Flash point

    • 118.06 ˚C est.

  • Synonyms

    • 2-NITROBENZALDEHYDE
    • 552-89-6
    • o-Nitrobenzaldehyde
    • Benzaldehyde, 2-nitro-
    • Benzaldehyde, o-nitro-
    • Nitrobenzaldehyde
    • 2-Nitro-benzaldehyde
    • ortho-nitrobenzaldehyde
    • nitro benzaldehyde
    • MFCD00007132
    • CCRIS 2322
    • NSC 5713
    • EINECS 209-025-3
    • DTXSID0022060
    • CHEBI:66927
    • AI3-02415
    • 48B18Q9B8E
    • 2-formyl-3-nitrobenzene
    • NSC-5713
    • NITROBENZALDEHYDE, 2-
    • UNII-48B18Q9B8E
    • CCRIS-2322
    • DTXCID002060
    • 1-FORMYL-2-NITROBENZENE
    • EC 209-025-3
    • 2-FORMYLNITROBENZENE
    • nitrobenzaldehye
    • oNitrobenzaldehyde
    • o-nitrobenzaldehyd
    • 2-nitrobezaldehyde
    • 2-nitrobenzaldehvde
    • Benzaldehyde, onitro
    • orthonitrobenzaldehyde
    • Benzaldehyde, 2nitro
    • o-nitrobenz- aldehyde
    • Benzaldehyde 2-nitro-
    • 2-Nitrobenzaldehyde, 98%
    • SCHEMBL5654
    • 2-Nitrobenzenecarboxyaldehyde
    • 2-Nitrobenzaldehyde, 99.0%
    • CHEMBL166559
    • SCHEMBL18896991
    • NSC5713
    • 2-NITROBENZENECARBOXALDEHYDE
    • STR01350
    • Tox21_202929
    • BBL023492
    • CX1109
    • STL185565
    • AKOS000118969
    • AKOS025395656
    • CS-W007454
    • FN37099
    • HY-W007454
    • PS-5294
    • NCGC00260475-01
    • BP-10099
    • CAS-552-89-6
    • SY001405
    • DB-024130
    • N0130
    • NS00006033
    • EN300-18099
    • AH-214/25003638
    • Q1055849
    • Z57162107
    • F1294-0142
    • 209-025-3

  • Applications

    2-Nitrobenzaldehyde (CAS number: 552-89-6) is a versatile organic synthesis intermediate used across multiple industries. In the dyes and pigments sector, it serves as a precursor for azo dyes and colorants via reduction to the corresponding amine and subsequent coupling; in medicinal chemistry, it is a building block for pharmaceuticals and related agrochemicals, often routed to heterocyclic and amine derivatives, and it is commonly used as a precursor to 2-aminobenzaldehyde for Schiff base and heterocycle formation; in polymer and coatings science, it provides an aldehyde-functional handle for crosslinking and functionalization of polymers and resin systems; in coordination chemistry and catalysis, it can form Schiff base ligands and metal complexes derived from the amino- and aldehyde-functional motif.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 93.35
    methanol 218.71
    isopropanol 34.41
    water 0.77
    ethyl acetate 408.42
    n-propanol 66.0
    acetone 558.13
    n-butanol 53.44
    acetonitrile 692.86
    DMF 1223.45
    toluene 88.1
    isobutanol 30.2
    1,4-dioxane 456.71
    methyl acetate 701.45
    THF 466.81
    2-butanone 445.75
    n-pentanol 45.34
    sec-butanol 46.12
    n-hexane 4.17
    ethylene glycol 66.93
    NMP 474.96
    cyclohexane 5.86
    DMSO 735.46
    n-butyl acetate 141.99
    n-octanol 54.56
    chloroform 214.18
    n-propyl acetate 172.57
    acetic acid 151.55
    dichloromethane 335.4
    cyclohexanone 263.43
    propylene glycol 29.41
    isopropyl acetate 134.42
    DMAc 765.01
    2-ethoxyethanol 249.2
    isopentanol 44.24
    n-heptane 5.2
    ethyl formate 219.77
    1,2-dichloroethane 390.52
    n-hexanol 51.97
    2-methoxyethanol 468.85
    isobutyl acetate 63.42
    tetrachloromethane 25.5
    n-pentyl acetate 89.9
    transcutol 1558.14
    n-heptanol 33.35
    ethylbenzene 51.39
    MIBK 106.88
    2-propoxyethanol 190.02
    tert-butanol 62.63
    MTBE 93.12
    2-butoxyethanol 111.94
    propionic acid 113.4
    o-xylene 57.4
    formic acid 128.51
    diethyl ether 175.9
    m-xylene 56.08
    p-xylene 56.93
    chlorobenzene 128.63
    dimethyl carbonate 235.99
    n-octane 4.22
    formamide 476.03
    cyclopentanone 386.21
    2-pentanone 241.75
    anisole 195.33
    cyclopentyl methyl ether 131.03
    gamma-butyrolactone 502.95
    1-methoxy-2-propanol 190.65
    pyridine 391.19
    3-pentanone 240.98
    furfural 529.1
    n-dodecane 5.19
    diethylene glycol 234.33
    diisopropyl ether 34.35
    tert-amyl alcohol 62.44
    acetylacetone 420.24
    n-hexadecane 6.23
    acetophenone 172.72
    methyl propionate 362.32
    isopentyl acetate 104.62
    trichloroethylene 680.41
    n-nonanol 51.86
    cyclohexanol 40.96
    benzyl alcohol 99.44
    2-ethylhexanol 36.23
    isooctanol 26.98
    dipropyl ether 54.59
    1,2-dichlorobenzene 128.63
    ethyl lactate 82.95
    propylene carbonate 201.35
    n-methylformamide 610.69
    2-pentanol 34.05
    n-pentane 3.29
    1-propoxy-2-propanol 108.33
    1-methoxy-2-propyl acetate 177.49
    2-(2-methoxypropoxy) propanol 181.2
    mesitylene 34.01
    ε-caprolactone 240.39
    p-cymene 29.66
    epichlorohydrin 708.86
    1,1,1-trichloroethane 209.72
    2-aminoethanol 74.36
    morpholine-4-carbaldehyde 617.47
    sulfolane 422.93
    2,2,4-trimethylpentane 3.26
    2-methyltetrahydrofuran 210.25
    n-hexyl acetate 150.56
    isooctane 3.06
    2-(2-butoxyethoxy)ethanol 291.74
    sec-butyl acetate 90.5
    tert-butyl acetate 137.89
    decalin 7.03
    glycerin 73.84
    diglyme 615.7
    acrylic acid 143.29
    isopropyl myristate 56.43
    n-butyric acid 102.13
    acetyl acetate 227.36
    di(2-ethylhexyl) phthalate 46.59
    ethyl propionate 179.1
    nitromethane 1293.25
    1,2-diethoxyethane 288.37
    benzonitrile 169.39
    trioctyl phosphate 35.06
    1-bromopropane 102.11
    gamma-valerolactone 513.63
    n-decanol 40.47
    triethyl phosphate 58.82
    4-methyl-2-pentanol 24.42
    propionitrile 227.41
    vinylene carbonate 220.11
    1,1,2-trichlorotrifluoroethane 280.56
    DMS 241.49
    cumene 29.23
    2-octanol 27.01
    2-hexanone 158.59
    octyl acetate 74.17
    limonene 34.55
    1,2-dimethoxyethane 496.4
    ethyl orthosilicate 47.18
    tributyl phosphate 48.29
    diacetone alcohol 169.29
    N,N-dimethylaniline 92.66
    acrylonitrile 485.11
    aniline 85.86
    1,3-propanediol 111.64
    bromobenzene 133.01
    dibromomethane 162.05
    1,1,2,2-tetrachloroethane 360.88
    2-methyl-cyclohexyl acetate 67.31
    tetrabutyl urea 73.65
    diisobutyl methanol 27.75
    2-phenylethanol 96.34
    styrene 74.95
    dioctyl adipate 84.88
    dimethyl sulfate 333.11
    ethyl butyrate 106.39
    methyl lactate 137.46
    butyl lactate 72.93
    diethyl carbonate 88.08
    propanediol butyl ether 125.25
    triethyl orthoformate 65.06
    p-tert-butyltoluene 28.59
    methyl 4-tert-butylbenzoate 119.22
    morpholine 395.24
    tert-butylamine 26.45
    n-dodecanol 31.37
    dimethoxymethane 535.22
    ethylene carbonate 161.0
    cyrene 123.08
    2-ethoxyethyl acetate 205.31
    2-ethylhexyl acetate 81.22
    1,2,4-trichlorobenzene 155.34
    4-methylpyridine 302.41
    dibutyl ether 86.51
    2,6-dimethyl-4-heptanol 27.75
    DEF 408.31
    dimethyl isosorbide 259.48
    tetrachloroethylene 220.69
    eugenol 139.04
    triacetin 182.58
    span 80 98.53
    1,4-butanediol 45.44
    1,1-dichloroethane 214.52
    2-methyl-1-pentanol 43.65
    methyl formate 538.12
    2-methyl-1-butanol 41.18
    n-decane 7.58
    butyronitrile 133.28
    3,7-dimethyl-1-octanol 53.34
    1-chlorooctane 38.12
    1-chlorotetradecane 17.67
    n-nonane 6.59
    undecane 6.34
    tert-butylcyclohexane 5.88
    cyclooctane 3.24
    cyclopentanol 47.69
    tetrahydropyran 189.84
    tert-amyl methyl ether 88.54
    2,5,8-trioxanonane 402.45
    1-hexene 22.88
    2-isopropoxyethanol 128.28
    2,2,2-trifluoroethanol 98.96
    methyl butyrate 218.41

    Scent© AI

1 4

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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