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CAS No.: | 363-51-9 |
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Name: | 2-Chloro-6-fluoroaniline |
Molecular Structure: | |
Formula: | C6H5ClFN |
Molecular Weight: | 145.564 |
Synonyms: | Aniline,2-chloro-6-fluoro- (8CI);2-Chloro-6-fluorophenylamine;2-Fluoro-6-chloroaniline;2-chloro-6-fluoroaniline;2-Chloro-6-fluoro-phenylamine; |
EINECS: | 206-657-1 |
Density: | 1.349 g/cm3 |
Melting Point: | 32 °C |
Boiling Point: | 182.9 °C at 760 mmHg |
Flash Point: | 64.4 °C |
Solubility: | Insoluble in water |
Appearance: | Clear pale yellow liquid |
Hazard Symbols: | R20/21/22:; R36/37/38:; |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
Transport Information: | UN 2811 |
PSA: | 26.02000 |
LogP: | 2.64250 |
2'-Chloro-6'-fluorobenzanilide
2-chloro-6-fluoroaniline
Conditions | Yield |
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With sulfuric acid for 3h; Heating; | 71% |
Conditions | Yield |
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With sodium azide; sulfuric acid | |
With hydrogenchloride; sodium hydroxide; sulfuric acid In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; chloroform |
Conditions | Yield |
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Multi-step reaction with 3 steps 1: NaHCO3 / diethyl ether; H2O / 1 h / T < 5 deg C; or in benzene 2: 75 percent / SOCl2 / diethyl ether / 1 h / T < 5 deg C 3: 71 percent / 70percent H2SO4 / 3 h / Heating View Scheme |
N-(2-Fluorophenyl)benzohydroxamic acid
2-chloro-6-fluoroaniline
Conditions | Yield |
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Multi-step reaction with 2 steps 1: 75 percent / SOCl2 / diethyl ether / 1 h / T < 5 deg C 2: 71 percent / 70percent H2SO4 / 3 h / Heating View Scheme |
Conditions | Yield |
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Multi-step reaction with 4 steps 1: Zinc dust, NH4Cl (or NH4Br) 2: NaHCO3 / diethyl ether; H2O / 1 h / T < 5 deg C; or in benzene 3: 75 percent / SOCl2 / diethyl ether / 1 h / T < 5 deg C 4: 71 percent / 70percent H2SO4 / 3 h / Heating View Scheme |
Conditions | Yield |
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With palladium diacetate; 2-dicyclohexylphosphino-2',6'-dimethylbiphenyl In toluene at 100℃; for 3h; | 99% |
Conditions | Yield |
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With covalent organic polymer from p-aminophenol and cyanuric chloride In 1,4-dioxane at 20℃; for 0.666667h; | 94% |
4-Cyanochlorobenzene
2-chloro-6-fluoroaniline
4-(2-chloro-6-fluorophenylamino)benzonitrile
Conditions | Yield |
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Stage #1: 2-chloro-6-fluoroaniline With sodium hydride In N,N-dimethyl-formamide at 0 - 4℃; for 1h; Stage #2: 4-Cyanochlorobenzene In N,N-dimethyl-formamide at 50 - 55℃; for 20h; | 91% |
para-bromotoluene
2-chloro-6-fluoroaniline
N-(2-chloro-6-fluoro-phenyl)-4-methylaniline
Conditions | Yield |
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With tri-tert-butyl phosphine; sodium t-butanolate; bis(dibenzylideneacetone)-palladium(0) In toluene at 110℃; for 14h; Buchwald-Hartwig coupling; | 90% |
Conditions | Yield |
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Stage #1: 2-chloro-6-fluoroaniline; potassium ethyl xanthogenate In N,N-dimethyl-formamide at 120℃; for 0.25h; microwave irradiation; Stage #2: o-fluorobenzyl bromide In N,N-dimethyl-formamide at 90℃; for 0.1h; microwave irradiation; | 90% |
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The Benzenamine, 2-chloro-6-fluoro-, with the CAS registry number 363-51-9 and EINECS registry number 206-657-1, has the systematic name and IUPAC name of 2-chloro-6-fluoroaniline. It belongs to the product categories of Aniline and Miscellaneous. And the molecular formula of the chemical is C6H5ClFN.
The characteristics of Benzenamine, 2-chloro-6-fluoro- are as followings: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 13.86; (6)ACD/BCF (pH 7.4): 13.86; (7)ACD/KOC (pH 5.5): 228.48; (8)ACD/KOC (pH 7.4): 228.5; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 35.37 cm3; (15)Molar Volume: 107.8 cm3; (16)Polarizability: 14.02×10-24cm3; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.349 g/cm3; (19)Flash Point: 64.4 °C; (20)Enthalpy of Vaporization: 41.92 kJ/mol; (21)Boiling Point: 182.9 °C at 760 mmHg; (22)Vapour Pressure: 0.79 mmHg at 25°C.
Preparation of Benzenamine, 2-chloro-6-fluoro-: This chemical can be prepared by N-(2-chloro-6-fluoro-phenyl)-benzamide. The reaction will need reagent 70% H2SO4. The reaction time is 3 hours with heating, and the yield is about 71%.
Uses of Benzenamine, 2-chloro-6-fluoro-: It can be used to produce 1-chloro-3-fluoro-2-nitrobenzene. This reaction will need reagent aq. fluoboric acid, sodium nitrite, aq. sodium nitrite and copper. And the yield is about 44%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1cccc(Cl)c1N
(2)InChI: InChI=1/C6H5ClFN/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
(3)InChIKey: ZJLAWMDJTMMTQB-UHFFFAOYAF