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| Other Sizes |
| Targets |
3-Nitrobenzaldehyde does not have a defined pharmacological target as it is a synthetic intermediate. The compound is commonly used as an intermediate in the synthesis of dyes, pharmaceuticals, and agrochemicals. The nitro group is electron-withdrawing, making the compound reactive in electrophilic aromatic substitution and condensation reactions. Its primary applications are in organic synthesis.
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| ln Vitro |
3-Nitrobenzaldehyde is utilized in the synthesis of various organic compounds, such as plastic additives, pharmaceuticals, and intermediates, as well as in the production of some aniline dyes and scent and flavoring compounds.
No specific in vitro pharmacological activity data are available for 3-Nitrobenzaldehyde as a drug candidate. In research settings, the compound is used as a building block for synthesizing libraries of compounds that are subsequently screened for biological activity. Its activity is assessed in terms of synthetic utility and reactivity rather than direct biological activity. |
| ln Vivo |
No specific in vivo pharmacological activity data have been documented for 3-Nitrobenzaldehyde as a therapeutic agent. The compound is used in chemical synthesis and is not administered directly to animals. Its derivatives and the compounds synthesized from it may be evaluated in animal models depending on the therapeutic area.
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| Enzyme Assay |
For non-cellular assays, 3-Nitrobenzaldehyde is characterized by standard analytical techniques including HPLC, NMR, and mass spectrometry to confirm identity and purity. Purity is typically ≥99%. The compound has a density of 1.2792, vapor density of 5.21 (vs air), and flash point of 164°C/23mm. LogP: 1.47. Solubility: slightly soluble in water (1.6g/l). Storage: store below +30°C.
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| Cell Assay |
For in vitro cell-based studies, 3-Nitrobenzaldehyde is not typically used as a direct test compound. It is a building block for synthesizing biologically active molecules that are subsequently tested in cell-based assays. If handled in a biological laboratory context, standard safety precautions should be taken. The compound is air sensitive.
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| Animal Protocol |
For in vivo animal studies, 3-Nitrobenzaldehyde can be formulated using standard injection vehicles. The compound is a solid at room temperature. Dosing solutions should be freshly prepared and administered according to specific protocols with appropriate control groups. Standard handling procedures for nitro compounds should be followed.
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| ADME/Pharmacokinetics |
3-Nitrobenzaldehyde has a molecular weight of 151.12 and formula C₇H₅NO₃. It has a melting point of 56°C, boiling point of 285-290°C, and density of 1.2792. LogP: 1.47. Solubility: slightly soluble in water (1.6g/l). Storage: store below +30°C. The compound is air sensitive and appears as yellowish to yellow-brown granular powder.
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| Toxicity/Toxicokinetics |
3-Nitrobenzaldehyde is classified with hazard codes Xi and R36/37/38 (irritating to eyes, respiratory system, and skin), R51/53 (toxic to aquatic organisms), and R22 (harmful if swallowed). Safety statements: S26 (in case of contact with eyes, rinse immediately with plenty of water). The compound is for research use only and not for human consumption. Appropriate personal protective equipment should be worn.
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| Additional Infomation |
3-Nitrobenzaldehyde is a benzaldehyde with a nitro group at the 3-position. It is a benzaldehyde compound and also a C-nitro compound.
3-Nitrobenzaldehyde (CAS 99-61-6) is also known as m-nitrobenzaldehyde and 3-formylnitrobenzene. It is used as an intermediate in the synthesis of dyes, pharmaceuticals, and agrochemicals. The compound is also used in the processing of perfume and flavoring compounds and in the preparation of certain aniline dyes. No clinical trials or therapeutic approvals exist. |
| Molecular Formula |
C7H5NO3
|
|---|---|
| Molecular Weight |
151.12
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| Exact Mass |
151.026
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| CAS # |
99-61-6
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| PubChem CID |
7449
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| Appearance |
Light yellow to yellow solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
264.5±23.0 °C at 760 mmHg
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| Melting Point |
56 °C
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| Flash Point |
128.6±15.4 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.618
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| LogP |
1.75
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
11
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| Complexity |
164
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C1=CC(=CC(=C1)[N+](=O)[O-])C=O
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| InChi Key |
ZETIVVHRRQLWFW-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
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| Chemical Name |
3-nitrobenzaldehyde
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.6173 mL | 33.0863 mL | 66.1726 mL | |
| 5 mM | 1.3235 mL | 6.6173 mL | 13.2345 mL | |
| 10 mM | 0.6617 mL | 3.3086 mL | 6.6173 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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