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Cas Database |
| Name |
4-Chloro-3-fluoronitrobenzene |
EINECS | 206-500-7 |
| CAS No. | 350-31-2 | Density | 1.494 g/cm3 |
| PSA | 45.82000 | LogP | 2.91050 |
| Solubility | N/A | Melting Point |
61 °C |
| Formula | C6H3ClFNO2 | Boiling Point | 240.1 °C at 760 mmHg |
| Molecular Weight | 175.547 | Flash Point | 99 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
1-Chloro-2-fluoro-4-nitrobenzene;3-Fluoro-4-chloronitrobenzene; |
Article Data | 8 |
4-Chloro-3-fluoronitrobenzene Synthetic route
| Conditions | Yield |
|---|---|
| With para-tert-butylphenol; phosphorus pentachloride 1.) 130-140 deg C, 2 h, 2.) 230-240 deg C, 40 min; | 61% |
| Conditions | Yield |
|---|---|
| With formic acid; fluorine at 10℃; for 1.75h; Fluorination; | 44% |
| With sulfuric acid; fluorine |
- 348-51-6
1-chloro-2-fluorobenzene
A
- 350-30-1
3-chloro-4-fluoronitrobenzene
B
- 350-31-2
1-chloro-2-fluoro-4-nitrobenzene
| Conditions | Yield |
|---|---|
| With nitric acid at 0℃; | |
| With sulfuric acid; nitric acid at 0℃; for 0.5h; other reagent: nitric acid/acetic anhydride/zeolite H(1+)β; Yield given; Yields of byproduct given. Title compound not separated from byproducts; | |
| With molecular sieve; nitric acid; acetic anhydride at 0℃; for 3h; other reagent: nitric acid/sulfuric acid; Yield given; Yields of byproduct given. Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| With sulfuric acid at -5℃; Diazotization.Behandeln der Diazoniumsalz-Loesung mit Natriumnitrit und Kupfer(I)-kupfer(II)-sulfit in Wasser; |
- 348-51-6
1-chloro-2-fluorobenzene
- 7697-37-2
nitric acid
A
- 350-30-1
3-chloro-4-fluoronitrobenzene
B
- 350-31-2
1-chloro-2-fluoro-4-nitrobenzene
| Conditions | Yield |
|---|---|
| at 0℃; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: potassium dicarbonate; hydrochloric acid; calcium chloride. 2: hydrochloric acid / Bei Kochen mit 20prozentiger Saeure 3: diluted sulfuric acid / -5 °C / Diazotization.Behandeln der Diazoniumsalz-Loesung mit Natriumnitrit und Kupfer(I)-kupfer(II)-sulfit in Wasser View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrochloric acid / Bei Kochen mit 20prozentiger Saeure 2: diluted sulfuric acid / -5 °C / Diazotization.Behandeln der Diazoniumsalz-Loesung mit Natriumnitrit und Kupfer(I)-kupfer(II)-sulfit in Wasser View Scheme |
- 110-91-8
morpholine
- 350-31-2
1-chloro-2-fluoro-4-nitrobenzene
- 2689-39-6
3-fluoro-4-(4-morpholinyl)nitrobenzene
| Conditions | Yield |
|---|---|
| Neat (no solvent); | 100% |
- 350-31-2
1-chloro-2-fluoro-4-nitrobenzene
- 930-69-8
sodium thiophenolate
- 147696-80-8
3-fluoro-4-(phenylthio)nitrobenzene
| Conditions | Yield |
|---|---|
| In methanol for 5h; Ambient temperature; | 78% |
- 220290-68-6
2-oxa-6-azaspiro[3.4]octane hemioxalate
- 350-31-2
1-chloro-2-fluoro-4-nitrobenzene
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 24.25h; Inert atmosphere; | 76% |
4-Chloro-3-fluoronitrobenzene Specification
The CAS register number of 4-Chloro-3-fluoronitrobenzene is 350-31-2. It also can be called as 3-Fluoro-4-chloronitrobenzene and the IUPAC name about this chemical is 1-chloro-2-fluoro-4-nitrobenzene. The molecular formula about this chemical is C6H3ClFNO2 and the molecular weight is 175.54. It belongs to the Aromatic Halides (substituted).
Physical properties about 4-Chloro-3-fluoronitrobenzene are: (1)ACD/LogP: 2.66; (2)ACD/LogD (pH 5.5): 2.66; (3)ACD/LogD (pH 7.4): 2.66; (4)ACD/BCF (pH 5.5): 61.95; (5)ACD/BCF (pH 7.4): 61.95; (6)ACD/KOC (pH 5.5): 667.34; (7)ACD/KOC (pH 7.4): 667.34; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 45.82Å2; (11)Index of Refraction: 1.554; (12)Molar Refractivity: 37.68 cm3; (13)Molar Volume: 117.4 cm3; (14)Polarizability: 14.94x10-24cm3; (15)Surface Tension: 45.9 dyne/cm; (16)Enthalpy of Vaporization: 45.76 kJ/mol; (17)Boiling Point: 240.1 °C at 760 mmHg; (18)Vapour Pressure: 0.0599 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-fluoro-4-nitro-phenol. This reaction will need reagent PCl5, p-tert-butylphenol. The reaction time is 40 minwith reaction temperature of 230-240 ℃.
Uses of 4-Chloro-3-fluoronitrobenzene: it can be used to produce 3-fluoro-4-thiophenoxynitrobenzene with benzenethiol; sodium salt at ambient temperature. This reaction will need solvent methanol with reaction time of 5 hours. The yield is about 78%.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc([N+]([O-])=O)ccc1Cl
(2)InChI: InChI=1/C6H3ClFNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
(3)InChIKey: CSSSAKOGRYYMSA-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C6H3ClFNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
(5)Std. InChIKey: CSSSAKOGRYYMSA-UHFFFAOYSA-N
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