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| CAS No.: | 555-16-8 |
|---|---|
| Name: | 4-Nitrobenzaldehyde |
| Article Data: | 1145 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5NO3 |
| Molecular Weight: | 153.137 |
| Synonyms: | CPD-703;Benzaldehyde, 4-nitro-;p-Nitrobenzaldehyde;Benzaldehyde, p-nitro-;p-Formylnitrobenzene;P-Nitro-benzaldehyde; |
| EINECS: | 209-084-5 |
| Density: | 1.338 g/cm3 |
| Melting Point: | 103-106 °C(lit.) |
| Boiling Point: | 299.6 °C at 760 mmHg |
| Flash Point: | 155.2 °C |
| Solubility: | 103-106 °C(lit.) |
| Appearance: | Yellow to brown crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36-43-52/53-36/37/38-68 |
| Safety: | 26-36/37-61-24/25-36/37/39-36 |
| PSA: | 62.89000 |
| LogP: | 1.93050 |
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| Conditions | Yield |
|---|---|
| With bis(2,2'-bipyridyl) copper(II) permanganate In dichloromethane for 1.5h; Ambient temperature; | 100% |
| With pyridine chromium peroxide In benzene for 0.2h; Heating; | 100% |
| With tert.-butylhydroperoxide; polystyrene-bound phenylselenic acid In tetrachloromethane for 5h; Heating; | 100% |
| Conditions | Yield |
|---|---|
| With [NO(1+)*18-crown-6*H(NO3)2(1-)]; silica gel In dichloromethane at 20℃; for 0.0833333h; | 100% |
| With sulphated zirconia In acetonitrile at 60℃; for 0.6h; Microwave irradiation; | 100% |
| With beta zeolite modified with chlorosulphonic acid (28 wtpercent) In ethanol at 50℃; for 0.5h; | 100% |
| Conditions | Yield |
|---|---|
| With dipotassium hydrogenphosphate; dimethyl selenoxide In acetonitrile for 5h; Heating; | 100% |
| With 2-dimethylamino-N,N-dimethylaniline N-oxide In acetonitrile at 25℃; for 24h; Oxidation; | 97% |
| With potassium hydrogencarbonate; dimethyl sulfoxide for 0.0333333h; Microwave irradiation; | 97% |
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4-nitrophenyl-1,3-dithiane
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4-nitrobenzaldehdye
| Conditions | Yield |
|---|---|
| With silica gel; ferric nitrate In hexane at 50℃; for 0.166667h; | 100% |
| With ferric nitrate Ambient temperature; | 98% |
| With 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane tribromide In methanol; dichloromethane at 20℃; for 0.05h; | 98% |
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4-nitrobenzyl trimethylsilyl ether
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4-nitrobenzaldehdye
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide; ferric nitrate In dichloromethane at 20℃; for 1h; Oxidation; | 100% |
| With nitrogen dioxide at 20℃; for 1h; | 100% |
| With n-butyltriphenylphosphonium peroxodisulfate In acetonitrile for 0.5h; Heating; | 97% |
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4-nitrobenzaldehyde di-n-butyl acetal
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4-nitrobenzaldehdye
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate In 1,2-dichloro-ethane 0 deg C to RT; | 100% |
| aluminum oxide In gas at 350℃; Yield given; |
| Conditions | Yield |
|---|---|
| With water for 1080h; | A 100% B 100% |
- 555-16-8
4-nitrobenzaldehdye
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 0.0416667h; Product distribution; Ambient temperature; pH = 4-6, regeneration of aldehyde; | 100% |
- 555-16-8
4-nitrobenzaldehdye
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 3h; | 100% |
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- 555-16-8
4-nitrobenzaldehdye
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide; ferric nitrate at 20℃; for 0.5h; Oxidation; | 100% |
| With tetra-N-butylammonium tribromide In acetonitrile at 20℃; for 6h; Irradiation; | 98% |
| With N-hydroxyphthalimide; oxygen; cobalt(II) benzoate In acetonitrile at 20℃; for 5h; | 91% |
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Consensus Reports
Specification
The 4-Nitrobenzaldehyde , with the CAS register number 555-16-8, is also known to us as 4-nitrobenzaldehyde;4-formylnitrobenzene;akos bbs-00003206;p-nitrobenzaldehyde;p-formylnitrobenzene;4-nitro-benzaldehyd;benzaldehyde, p-nitro-;benzaldehyde,4-nitro- .
The physical properties of this chemcial 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: 155.2 °C ; (11)Enthalpy of Vaporization: 53.96 kJ/mol ; (12)Boiling Point: 299.6 °C at 760 mmHg ; (13)Vapour Pressure: 0.00118 mmHg at 25°C .
It is a kind of white or light yellow prismatic crystal and it is sensitive in air. Besides, it is soluble in ethanal,benzene and acetic acid and slightly soluble in water and ethyl ether. And it could sublimate and volatilize with steam.
What's more, it is usually used in being the intermediate of organic synthesis, such as dying and pharmaceutics. And it is usually applied in the medicine industry to produce the nitro benzylidene acetone. As to its product category, it is various, including fine chemical & intermediates;aromatic aldehydes & derivatives (substituted);benzaldehyde;aldehydes;c7;carbonyl compounds;spectroscopy;uv/vis reagents;uv/visible (uv/vis) spectroscopy. If you need the production method, there is a simple way to get it. Prepare the raw material of nitrotoluene and acetic anhydride, and then go through the process of oxidation and hydrolyzation, finally you could obtain 4-nitrobenzaldehyde .
Being an irritant chemical, it is harmful to to eyes, respiratory system and skin, and it may cause sensitisation by skin contact. Besides, it may cause inflammation to the skin or other mucous membranes. What's more, it is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment and it could have possible risk of irreversible effects.
As for its harmful properties, you need to be very cautious while dealing with this kind of chemcial. Firstly, wear suitable protective clothing, gloves and eye/face protection and avoid contact with skin and eyes. Secondly, if in case of contacing with eyes, rinse immediately with plenty of water and seek medical advice. Thirdly, avoid releasing to the environment and refer to special instructions/safety data sheet. If you need more safety information, you could also refer to the WGK Germany 2.
In addition, you could get the molecular structure by converting the following datas:
SMILES:O=[N+]([O-])c1ccc(C=O)cc1
InChI:InChI=1/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey:BXRFQSNOROATLV-UHFFFAOYAO
Below is the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 545mg/kg (545mg/kg) | Hine Laboratories Reports. Vol. AF33(657)-11756, Pg. 1964, | |
| rat | LD50 | oral | 4700mg/kg (4700mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS BLOOD: NORMOCYTIC ANEMIA | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959. |
| rat | LD50 | skin | 16gm/kg (16000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS BLOOD: NORMOCYTIC ANEMIA | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959. |