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Cas Database |
| Name |
4-Chloro-2-nitrophenol |
EINECS | 201-927-5 |
| CAS No. | 89-64-5 | Density | 1.554 g/cm3 |
| PSA | 66.05000 | LogP | 2.47700 |
| Solubility | insoluble in water | Melting Point |
85-87 °C |
| Formula | C6H4ClNO3 | Boiling Point | 242.5 °C at 760 mmHg |
| Molecular Weight | 173.556 | Flash Point | 100.4 °C |
| Transport Information | UN 2811 | Appearance | yellow powder |
| Safety | 26-36-36/37/39 | Risk Codes | 36/37/38-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xi, Xn
|
| Synonyms |
2-Nitro-4-chlorophenol;4-Chloro-2-nitrophenol;4-Chloro-6-nitrophenol;5-Chloro-2-hydroxynitrobenzene;NSC 520345;p-Chloro-o-nitrophenol;4- Chloro -2- Nitrophenol; |
Article Data | 138 |
4-Chloro-2-nitrophenol Synthetic route
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide; ferric nitrate In acetone Ambient temperature; | 99% |
| With trichloroisocyanuric acid; silica gel; sodium nitrite In dichloromethane at 20℃; for 0.25h; | 99% |
| With 1,3,5-tribromo-1,3,5-triazinane-2,4,6-trione; silica gel; sodium nitrite In dichloromethane at 20℃; for 0.25h; | 99% |
| Conditions | Yield |
|---|---|
| With nitric acid In sulfuric acid at 25℃; | A 98.9% B 0.6% |
- 33696-00-3
4-bromo-1-methoxy-2-nitrobenzene
A
- 7693-52-9
4-bromo-2-nitrophenol
B
- 89-64-5
p-chloro-o-nitrophenol
| Conditions | Yield |
|---|---|
| With lithium chloride In N,N-dimethyl-formamide for 4h; Heating; | A 95% B n/a |
| Conditions | Yield |
|---|---|
| With sodium periodate; sulfuric acid; sodium dodecyl-sulfate; acetic acid; sodium chloride In water at 25℃; for 2h; | 85% |
| Stage #1: 2-hydroxynitrobenzene In acetonitrile at 80℃; for 0.166667h; Stage #2: With N-chloro-succinimide In acetonitrile at 80℃; for 8h; regioselective reaction; | 80% |
| beim Chlorieren; |
- 623-12-1
4-chloromethoxybenzene
A
- 89-21-4
4-chloro-2-nitroanisole
B
- 89-64-5
p-chloro-o-nitrophenol
C
- 106-48-9
4-chloro-phenol
| Conditions | Yield |
|---|---|
| With nitric acid In sulfuric acid at 25℃; Rate constant; Product distribution; various acid concentrations, molar ratios; | A 83.4% B 17.5% C 5.4% |
| With nitric acid In sulfuric acid at 25℃; | A 65.4% B 28% C 9.2% |
- 106-48-9
4-chloro-phenol
A
- 89-64-5
p-chloro-o-nitrophenol
B
- 123871-57-8
4-chloro-4-nitrocyclohexa-2,5-dienone
| Conditions | Yield |
|---|---|
| With nitric acid In chloroform at -60℃; for 0.25h; Title compound not separated from byproducts; | A 20% B 80% |
| With nitric acid; trifluoroacetic anhydride In diethyl ether at -78℃; for 1.5h; | A 66% B 9% |
- 121-73-3
3-Chloronitrobenzene
A
- 619-08-9
2-chloro-4-nitrophenol
B
- 89-64-5
p-chloro-o-nitrophenol
C
- 603-86-1
2-chloro-6-nitrophenol
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; potassium tert-butylate; ammonia In tetrahydrofuran for 0.25h; | A 79% B 1% C 3% |
| With potassium hydroxide; oxygen In ammonia at -35 - -33℃; for 5h; Product distribution; Mechanism; | A .66 g B n/a C n/a |
| With Cumene hydroperoxide; potassium tert-butylate In ammonia at -33℃; for 0.25h; Yield given. Yields of byproduct given; |
| Conditions | Yield |
|---|---|
| With water In tetrahydrofuran at 25℃; for 2.5h; Schlenk technique; | 62% |
- 92044-52-5
1-(benzyloxy)-4-chloro-2-nitrobenzene
A
- 1019-90-5
5-chloro-2-phenyl-1,3-benzoxazole
B
- 89-64-5
p-chloro-o-nitrophenol
C
- 37593-94-5
4-chloro-2-nitrophenyl benzoate
D
- 3743-12-2
N-(4-chloro-2-hydroxyphenyl)benzamide
| Conditions | Yield |
|---|---|
| In isopropyl alcohol for 10h; Irradiation; | A 3% B 2% C 2% D 50% |
| In isopropyl alcohol for 10h; Product distribution; Mechanism; Irradiation; | A 3% B 3% C 2% D 50% |
- 93099-44-6
4-chloro-2-nitrophenyl 4-methylbenzylether
A
- 89-64-5
p-chloro-o-nitrophenol
C
- 16715-75-6
2-(4-methylphenyl)-5-chlorobenzoxazole
| Conditions | Yield |
|---|---|
| In isopropyl alcohol for 11h; Irradiation; | A 3% B 41% C 4% |
| In isopropyl alcohol for 11h; Product distribution; Mechanism; Irradiation; | A 3% B 41% C 4% |
4-Chloro-2-nitrophenol Specification
The IUPAC name of Phenol,4-chloro-2-nitro- is 4-chloro-2-nitrophenol. With the CAS registry number 89-64-5, it is also named as 2-Nitro-4-chlorophenol. The product's categories are Intermediates of Dyes and Pigments; Aromatic Phenols; Phenoles and Thiophenoles; Organic Building Blocks; Oxygen Compounds; Phenols. Besides, it is yellow powder, which is insoluble in water. In addition, its molecular formula is C6H4ClNO3 and molecular weight is 173.56.
The other characteristics of this product can be summarized as: (1)EINECS: 201-927-5; (2)ACD/LogP: 2.75; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.69; (5)ACD/LogD (pH 7.4): 1.64; (6)ACD/BCF (pH 5.5): 62.66; (7)ACD/BCF (pH 7.4): 5.62; (8)ACD/KOC (pH 5.5): 646.62; (9)ACD/KOC (pH 7.4): 57.97; (10)#H bond acceptors: 4; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 39.57 cm3; (15)Molar Volume: 111.6 cm3; (16)Surface Tension: 62.2 dyne/cm; (17)Density: 1.554 g/cm3; (18)Flash Point: 100.4 °C; (19)Melting point: 85-87 °C; (20)Enthalpy of Vaporization: 49.89 kJ/mol; (21)Boiling Point: 242.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0218 mmHg at 25 °C.
Preparation of Phenol,4-chloro-2-nitro-: this chemical can be prepared by the hydrolysis and acidification of 2,5-Dichloronitrobenzene. It also can be produced by 4-Chloro-phenol.
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This reaction needs Fe(NO3).1.5N2O4 and Acetone at ambient temperature. The yield is 99 %.
Uses of Phenol,4-chloro-2-nitro-: this chemical can be used as intermediate in organic synthesis and intermediate of dye. Furthermore, it can be used to produce 2-Amino-4-chloro-phenol.
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This reaction needs Zinc, Ammonium chloride, H2O and Ethanol for 25 min. The yield is 48 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc([N+]([O-])=O)c(O)cc1
(2)InChI: InChI=1/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
(3)InChIKey: NWSIFTLPLKCTSX-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
(5)Std. InChIKey: NWSIFTLPLKCTSX-UHFFFAOYSA-N
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