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| CAS No.: | 99-61-6 |
|---|---|
| Name: | 3-Nitrobenzaldehyde |
| Article Data: | 514 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5NO3 |
| Molecular Weight: | 151.122 |
| Synonyms: | 3-Formylnitrobenzene;NSC 5504;m-Nitrobenzaldehyde;meta-Nitrobenzaldehyde; |
| EINECS: | 202-772-6 |
| Density: | 1.338 g/cm3 |
| Melting Point: | 56 °C |
| Boiling Point: | 264.5 °C at 760 mmHg |
| Flash Point: | 128.6 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | yellowish to yellow-brown granular powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38-51/53-22 |
| Safety: | 26-36-24/25-61-37/39-29 |
| PSA: | 62.89000 |
| LogP: | 1.93050 |
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| Conditions | Yield |
|---|---|
| With laccase from Coriolus versicolor MTCC-138; 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt In 1,4-dioxane for 1h; pH=4.5; Green chemistry; Enzymatic reaction; | 100% |
| With laccase at 20℃; Reagent/catalyst; Green chemistry; Enzymatic reaction; | 100% |
| With laccase of Pleurotus ostreatus MTCC-1801; 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt In 1,4-dioxane at 20℃; pH=4.5; Enzymatic reaction; | 98% |
- 29949-19-7
1,1-diacetoxy-1-(3-nitrophenyl)methane
- 99-61-6
3-nitro-benzaldehyde
| Conditions | Yield |
|---|---|
| With [NO(1+)*18-crown-6*H(NO3)2(1-)]; silica gel In dichloromethane at 20℃; for 0.0833333h; | 100% |
| With beta zeolite modified with chlorosulphonic acid (28 wtpercent) In ethanol at 50℃; for 0.5h; | 100% |
| With Montmorillonite K10 In benzene for 0.333333h; Heating; | 98% |
| Conditions | Yield |
|---|---|
| With Montmorillonite K10; ferric nitrate In hexane at 60℃; for 3h; | 99% |
| With tert.-butylhydroperoxide; V/SiO2 In decane; tert-butyl alcohol at 25℃; for 3h; | 99.8% |
| With 4-methyl-morpholine; chromium(VI) oxide; hydrogenchloride In diethyl ether; chloroform at 65℃; for 0.0833333h; microwave irradiation; | 99% |
| Conditions | Yield |
|---|---|
| With 1-benzyl-4-aza-1-azoniabiyclo<2.2.2>octane peroxodisulfate In acetonitrile for 0.25h; Oxidation; Heating; | 98% |
| With silica gel; chromic acid In dichloromethane | 98% |
| With 1,4-dibenzyl-1,4-diazoniabicyclo[2.2.2]octane chlorochromate In acetonitrile for 0.25h; Heating; | 97% |
| Conditions | Yield |
|---|---|
| With water; acetone; mesoporous aluminosilicate at 55℃; for 2h; | 98% |
| perchloric acid In methanol; water at 25 - 30℃; for 0.416667h; | 92% |
| With water In methanol at 25 - 30℃; for 0.416667h; | 92% |
- 23229-30-3
3-nitrophenyl-1,3-dithiolane
- 99-61-6
3-nitro-benzaldehyde
| Conditions | Yield |
|---|---|
| With silica gel In neat (no solvent) at 20℃; for 0.0333333h; | 98% |
| With sodium nitrate; sulfuric acid; silica gel In dichloromethane at 20℃; for 0.25h; | 90% |
| With tert.-butylhydroperoxide In methanol; water Heating; | 77% |
| Conditions | Yield |
|---|---|
| With water; silica gel; bis(trimethylsilyl)chromate In chloroform for 0.416667h; Heating; | 97% |
| With potassium permanganate; montmorillonite K-10 for 0.333333h; | 94% |
| With 3-carboxypyridinium chlorochromate In acetonitrile for 4h; Heating; | 80% |
| With sulfuric acid; silica gel In hexane for 5h; | |
| Multi-step reaction with 2 steps 1: 73 percent / O2 / 0.5 h / 2585.7 Torr 2: BzSPh (C13H12S) View Scheme |
| Conditions | Yield |
|---|---|
| With aluminium trichloride; 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane dichromate for 0.00972222h; | 97% |
| With ammonium cerium(IV) nitrate In methanol; water at 20℃; for 0.166667h; Ring cleavage; | 96% |
| potassium ferrate(VI); montmorillonite K-10 In dichloromethane for 0.25h; Heating; | 92% |
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide at 20℃; for 0.0666667h; Microwave irradiation; | 96% |
| With trihexyl (tetradecyl) phosphonium tetrafluoroborate; dihydrogen peroxide In water at 50℃; for 1h; Inert atmosphere; | 87% |
| With pyridine N-oxide; silver(l) oxide In acetonitrile at 50℃; | 86% |
| Conditions | Yield |
|---|---|
| With sulfuric acid; water; nitric acid at 68℃; Concentration; Temperature; Flow reactor; | 96% |
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Specification
The 3-Nitrobenzaldehyde , with the CAS register number 99-61-6, has other names as 3-nitro-benzaldehyd;3 nitrobenzaldehyle;5-nitrobenzaldehyde;benzaldehyde, m-nitro-;benzaldehyde,3-nitro-;m-nitro-benzaldehyd;nitrobenzaldehyde-3;m-nitrobenzaldehyde .
The physical properties of this chemical are as the following：(1)#H bond acceptors: 4 ; (2)#Freely Rotating Bonds: 2 ; (3)Polar Surface Area: 62.89; (4)Index of Refraction: 1.617 ; (5)Molar Refractivity: 39.55 cm3 ; (6)Molar Volume: 112.9 cm3 ; (7)Polarizability: 15.67× 10-24 cm3 ; (8)Surface Tension: 55.1 dyne/cm ; (9)Density: 1.338 g/cm3 ; (10)Flash Point: 128.6 °C ; (11)Enthalpy of Vaporization: 50.24 kJ/mol ; (12)Boiling Point: 264.5 °C at 760 mmHg ; (13)Vapour Pressure: 0.00966 mmHg at 25°C .
It is a kind of yellow crystalline solid and it is acicular while separate out of water. Being sensitive to air, it is soluble in mellow wine, ether, chloroform, and acetone while insoluble in water. As for its usage, it is widely used in many fields. First, it could be as the intermediate of organic synthesis, such as pharmaceutics, dying, and surfactant. Second, it could be used to composing the medicines in the pharmaceutic industry, such as iopanoic acid, Nimodipine, nicardipine, nitrendipine, and so on. As for its products category, they are various, including aromatic aldehydes & derivative;benzaldehyde;nicardipine;aldehydes;c7;carbonyl compounds.
Being an irritant chemical to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes and it will be very harmful if swallowed. Then it is toxic to aquatic organisms and it may cause long-term adverse effects in the aquatic environment. So while dealing with it, we need to very cautious. Wear suitable protective clothing and eye/face protection and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And avoid contacting with skin and eyes. Besides, avoid releasing to the environment and then refer to special instructions/safety data sheet. What's more, do not empty into drains. If you need more safety information, you could refer to the WGK Germany 3.
What's more, there is a simple way to produce the chemical in the lab. Prepare the raw material of benzaldehyde and then have the process of nitration under the existence of vitriol with nitrate of potash, sodium nitrate or hydrogen nitrate, then you could get the 3-Nitrobenzaldehyde, with the productivity of 80%、60% and 75%.
Its preparation products are including 3-Hydroxybenzaldehyde, 3-Chlorobenzaldehyde, Iopanoic acid, Isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate, Nicardipine, 3-(3-Nitrophenyl)propionic acid, Ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(meta-nitrophenyl)-3,5-pyridinedicarboxylate , etc. Besides, its raw materials are including Etanol, Ethyl acetate, Sulfuric acid, Dichloromethane, PETROLEUM ETHER, Nitric acid.
Below are the toxicity information of this chemcial：
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 144, 1954. | |
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02435, |