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CAS No.: | 64182-61-2 |
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Name: | 2-Chloro-6-fluoronitrobenzene |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C6H3ClFNO2 |
Molecular Weight: | 175.547 |
Synonyms: | 1-Chloro-3-fluoro-2-nitrobenzene;2-Chloro-6-fluoronitrobenzene;AC1MI4VG;MolPort-001-772-764;AC-237;SBB055342;ZINC16158176;CID3017500; |
EINECS: | 264-723-5 |
Density: | 1.494 g/cm3 |
Boiling Point: | 245.1 °C at 760 mmHg |
Flash Point: | 102 °C |
Hazard Symbols: | Xi |
PSA: | 45.82000 |
LogP: | 2.91050 |
1-chloro-3-fluoro-2-nitrobenzene
Conditions | Yield |
---|---|
With sulfolane; sodium hydrogencarbonate at 195℃; for 2h; Temperature; Reagent/catalyst; | 92% |
2-chloro-6-fluoroaniline
1-chloro-3-fluoro-2-nitrobenzene
Conditions | Yield |
---|---|
Stage #1: 2-chloro-6-fluoroaniline With tetrafluoroboric acid; sodium nitrite at 0℃; for 0.5h; Stage #2: With copper; sodium nitrite at 20℃; for 1h; Further stages.; | 44% |
2-chloro-6-fluoroaniline hydrochloride
1-chloro-3-fluoro-2-nitrobenzene
Conditions | Yield |
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With hydrogenchloride; sodium nitrite In water |
Conditions | Yield |
---|---|
Stage #1: aniline With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: 1-chloro-3-fluoro-2-nitrobenzene In tetrahydrofuran at -78 - 20℃; Stage #3: With ammonium chloride In tetrahydrofuran; water | 100% |
With potassium tert-butylate In dimethyl sulfoxide at 20℃; for 3h; |
Conditions | Yield |
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at 40℃; for 16h; | 98% |
1-chloro-3-fluoro-2-nitrobenzene
phenol
1-chloro-2-nitro-3-phenoxybenzene
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 100℃; | 98% |
1-chloro-3-fluoro-2-nitrobenzene
2-nitro-3-chlorophenol
Conditions | Yield |
---|---|
With lithium hydroxide; dihydrogen peroxide In tetrahydrofuran; water at 60℃; for 72h; | 97% |
Stage #1: 1-chloro-3-fluoro-2-nitrobenzene With lithium hydroxide; water; dihydrogen peroxide In tetrahydrofuran at 60℃; for 72h; Sealed vessel; Stage #2: With hydrogenchloride In tetrahydrofuran; water pH=< 3; | 97% |
Stage #1: 1-chloro-3-fluoro-2-nitrobenzene With lithium hydroxide; water; dihydrogen peroxide In tetrahydrofuran at 60℃; for 72h; Sealed; Stage #2: With hydrogenchloride In tetrahydrofuran; water pH=< 3; | 97% |
1-chloro-3-fluoro-2-nitrobenzene
1-(tert-butoxycarbonyl)-4-aminopiperidine
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 20℃; Inert atmosphere; | 93% |
With potassium carbonate In dimethyl sulfoxide at 20℃; Inert atmosphere; |
2-methyl-1H-indole
1-chloro-3-fluoro-2-nitrobenzene
Conditions | Yield |
---|---|
With sodium hydroxide In dimethyl sulfoxide at 20℃; for 4h; | 90% |
1-chloro-3-fluoro-2-nitrobenzene
N-(5-chloro-2-nitrophenyl)-1-[trans-1-methyl-4-(methyloxy)cyclohexyl]-4-piperidinamine
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20 - 110℃; for 1h; Microwave reactor; | 85% |
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The Benzene,1-chloro-3-fluoro-2-nitro- with CAS registry number of 64182-61-2 is also known as 2-Chloro-6-fluoronitrobenzene. The IUPAC name is 1-Chloro-3-fluoro-2-nitrobenzene. Its EINECS registry number is 264-723-5. In addition, the formula is C6H3ClFNO2 and the molecular weight is 175.54.
Physical properties of Benzene,1-chloro-3-fluoro-2-nitro-: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.31; (6)ACD/BCF (pH 7.4): 10.31; (7)ACD/KOC (pH 5.5): 184.88; (8)ACD/KOC (pH 7.4): 184.88; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 37.68 cm3; (15)Molar Volume: 117.4 cm3; (16)Polarizability: 14.94×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Enthalpy of Vaporization: 46.26 kJ/mol; (19)Vapour Pressure: 0.0459 mmHg at 25 °C.
Preparation of Benzene,1-chloro-3-fluoro-2-nitro-: it is prepared by reaction of 2-chloro-6-fluoro-aniline. The reaction needs reagents aq. fluoboric acid, sodium nitrite, aq. sodium nitrite and copper. The reaction has two steps, one step occurs at 0 °C for 30 minutes and another step occurs at the temperature of 20 °C for 1 hour. The yield is about 44%.
Uses of Benzene,1-chloro-3-fluoro-2-nitro-: it is used to produce (2-chloro-6-fluoro-phenyl)-carbamic acid ethyl ester by reaction with carbonochloridic acid ethyl ester. The reaction occurs with reagents Sn, NH4Cl and solvent methanol with other condition of sonication for 3.5 hours at 25 °C. The yield is about 80%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(F)cccc1Cl
(2)InChI: InChI=1/C6H3ClFNO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
(3)InChIKey: GOIUPLBHNRTTIO-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C6H3ClFNO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
(5)Std. InChIKey: GOIUPLBHNRTTIO-UHFFFAOYSA-N