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Cas Database |
| Name |
4-Hydroxy-3-nitrobenzaldehyde |
EINECS | 221-141-6 |
| CAS No. | 3011-34-5 | Density | 1.5 g/cm3 |
| PSA | 83.12000 | LogP | 1.63610 |
| Solubility | N/A | Melting Point |
139-144 °C |
| Formula | C7H5NO4 | Boiling Point | 275 °C at 760 mmHg |
| Molecular Weight | 167.121 | Flash Point | 124.3 °C |
| Transport Information | N/A | Appearance | Yellow-brown to brown powder |
| Safety | 26-36-24/25 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Benzaldehyde, 4-hydroxy-3-nitro-;NSC 138267;AC1L2BHN;4-Formyl-2-nitrophenol;4-Formyl-2-nitro-phenolate; |
Article Data | 60 |
4-Hydroxy-3-nitrobenzaldehyde Synthetic route
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide; ferric nitrate In acetone for 2.5h; Ambient temperature; | 100% |
| With magnesium(II) nitrate hexahydrate; AMA at 20℃; for 0.583333h; Neat (no solvent); regioselective reaction; | 98% |
| With tetrachlorosilane; silica gel; sodium nitrite In dichloromethane at 20℃; for 1.5h; | 97% |
- 41833-13-0
4-hydroxymethyl-2-nitrophenol
- 3011-34-5
4-hydroxy-3-nitrobenzaldehyde
| Conditions | Yield |
|---|---|
| With manganese(II) nitrate hexahydrate; copper(II) nitrate trihydrate; acetic acid In α,α,α-trifluorotoluene at 50℃; for 2h; In air; chemoselective reaction; | 91% |
| With potassium hydroxide; permanganate(VII) ion at 90 - 100℃; |
| Conditions | Yield |
|---|---|
| With oxygen; cobalt(II) diacetate tetrahydrate; sodium hydroxide In ethylene glycol at 80℃; under 760.051 Torr; for 8h; | 87% |
| With oxygen; sodium hydroxide In 2-methoxy-ethanol at 80℃; for 7h; chemoselective reaction; |
- 123-08-0
4-hydroxy-benzaldehyde
A
- 3011-34-5
4-hydroxy-3-nitrobenzaldehyde
B
- 90151-04-5
4-hydroxy-2-nitrobenzaldehyde
| Conditions | Yield |
|---|---|
| With Nitrogen dioxide under 225.02 Torr; for 12h; | A 77% B 17% |
- 42564-51-2
4-fluoro-3-nitrobenzaldehyde
- 3011-34-5
4-hydroxy-3-nitrobenzaldehyde
| Conditions | Yield |
|---|---|
| With 4a,9a-dihydro-9,9-dimethyl-4,5-bis(diphenylphosphino)-xanthene; 4-methoxyphenylboronic acid; tetrabutylammomium bromide; palladium diacetate; caesium carbonate In 1,2-dimethoxyethane at 70℃; for 48h; Suzuki-Miyaura Coupling; Inert atmosphere; | 75% |
| With sodium hydroxide; N,N-dimethyl-formamide anschliessendes Behandeln mit Saeure; |
- 501-36-0
(E)-5-[2-4-(hydroxyphenyl)ethenyl]-1,3-benzenediol
C
- 3011-34-5
4-hydroxy-3-nitrobenzaldehyde
D
- 123-08-0
4-hydroxy-benzaldehyde
| Conditions | Yield |
|---|---|
| With phosphate buffer; sodium nitrite In methanol at 20℃; for 3h; pH=3.0; Further byproducts given; | A 4% B 2% C 1% D 4% |
- 163596-75-6
4-bromo-3-nitrobenzaldehyde
- 3011-34-5
4-hydroxy-3-nitrobenzaldehyde
| Conditions | Yield |
|---|---|
| With sodium carbonate |
- 51818-98-5
4-acetamido-3-nitrobenzaldehyde
- 3011-34-5
4-hydroxy-3-nitrobenzaldehyde
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 127-08-2
potassium acetate
- 16588-34-4
4-chloro-3-nitro-benzaldehyde
- 3011-34-5
4-hydroxy-3-nitrobenzaldehyde
| Conditions | Yield |
|---|---|
| at 150℃; | |
| at 150℃; |
- 16588-34-4
4-chloro-3-nitro-benzaldehyde
- 3011-34-5
4-hydroxy-3-nitrobenzaldehyde
| Conditions | Yield |
|---|---|
| With potassium hydroxide | |
| With potassium acetate at 140 - 150℃; | |
| With sodium carbonate at 140 - 150℃; |
4-Hydroxy-3-nitrobenzaldehyde Specification
The 4-Hydroxy-3-nitrobenzaldehyde with CAS registry number of 3011-34-5 is also known as 4-Formyl-2-nitro-phenolate. The IUPAC name and product name are the same. It belongs to product categories of Alcohols and Derivatives; Carbonyl Compounds; Aromatic Aldehydes & Derivatives (substituted); Aldehydes; C7; Carbonyl Compounds. Its EINECS registry number is 221-141-6. In addition, the formula is C7H5NO4 and the molecular weight is 167.12. This chemical is a yellow-brown to brown powder and should be stored in sealed containers in cool and dry place.
Physical properties about 4-Hydroxy-3-nitrobenzaldehyde are: (1)ACD/LogP: 2.00; (2)ACD/LogD (pH 5.5): 1.38; (3)ACD/LogD (pH 7.4): -0.34; (4)ACD/BCF (pH 5.5): 4.63; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 69.27; (7)ACD/KOC (pH 7.4): 1.34; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.666; (12)Molar Refractivity: 41.43 cm3; (13)Molar Volume: 111.3 cm3; (14)Surface Tension: 70.5 dyne/cm; (15)Density: 1.5 g/cm3; (16)Flash Point: 124.3 °C; (17)Enthalpy of Vaporization: 53.4 kJ/mol; (18)Boiling Point: 275 °C at 760 mmHg; (19)Vapour Pressure: 0.00312 mmHg at 25 °C.
Preparation of 4-Hydroxy-3-nitrobenzaldehyde. Dropping 24 g p-hydroxybenzaldehyde into acetic acid under stirring for 1 hour. Then the reaction mixture is cooled, filtrated and the filter cake is washed by ice water. At last, product is obtained by recrystallization of ethanol and the yield is about 61%.
Uses of 4-Hydroxy-3-nitrobenzaldehyde: it is used as intermediate of medicine, pesticide and dye. It is also used to produce 2,6-di-(2'-nitro-4'-formylphenoxymethyl)pyridine by reaction with 2,6-bis-chloromethyl-pyridine. The reaction occurs with reagent K2CO3 and solvent dimethylformamide at 90-95 °C. The yield is about 70.5%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. Avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=C(C=C1C=O)[N+](=O)[O-])O
2. InChI: InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
3. InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
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