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CAS No.: | 348-54-9 |
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Name: | 2-Fluoroaniline |
Article Data: | 110 |
Molecular Structure: | |
Formula: | C6H6FN |
Molecular Weight: | 111.119 |
Synonyms: | benzenamine, 2-fluoro-;o-Fluoroaniline [UN2941] [Keep away from food];Aniline, o-fluoro- (8CI);Aniline, o-fluoro-;2-Fluorobenzenamine;1-Amino-2-fluorobenzene;o-Fluoroaniline; |
EINECS: | 206-478-9 |
Density: | 1.158 g/cm3 |
Melting Point: | -29 °C |
Boiling Point: | 182.499 °C at 760 mmHg |
Flash Point: | 60 °C |
Solubility: | insoluble in water, soluble in alcohol and ether |
Appearance: | Clear colorless to brown liquid |
Hazard Symbols: | Xn, T, Xi |
Risk Codes: | 22-37/38-41-36/38-33-23/24/25 |
Safety: | 26-39-37/39-45-36/37-28 |
Transport Information: | UN 2941 6.1/PG 3 |
PSA: | 26.02000 |
LogP: | 1.98910 |
Conditions | Yield |
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With ammonium hydroxide; hydrogen In methanol; water at 50℃; under 750.075 Torr; for 8h; | 99.6% |
With hydrogen In neat (no solvent) at 59.84℃; under 30003 Torr; for 1.5h; Autoclave; | 99% |
With hydrogen In ethanol; water at 130℃; under 7500.75 Torr; for 3h; Autoclave; | 99% |
Conditions | Yield |
---|---|
With ammonium hydroxide; potassium phosphate; 1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-methylpropan-1-one; copper(I) bromide In dimethyl sulfoxide at 25℃; for 24h; Inert atmosphere; Sealed tube; | 93% |
The IUPAC name of this chemical is 2-fluoroaniline. With the CAS registry number 348-54-9 and EINECS 206-478-9, it is also named as 1-Amino-2-fluorobenzene. The product's categories are Benzene Derivatives; Fluorobenzene Series; Fluoro-Aromatics; Anilines, Aromatic Amines and Nitro Compounds; Fluorobenzene; Heterocyclic Compounds. It is clear colorless to brown liquid which is insoluble in water, soluble in alcohol and ether. And this chemical is a base.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.472; (4)ACD/LogD (pH 7.4): 1.474; (5)ACD/BCF (pH 5.5): 7.724; (6)ACD/BCF (pH 7.4): 7.762; (7)ACD/KOC (pH 5.5): 150.145; (8)ACD/KOC (pH 7.4): 150.893; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 30.483 cm3; (14)Molar Volume: 95.923 cm3; (15)Polarizability: 12.084×10-24 cm3; (16)Surface Tension: 39.34 dyne/cm; (17)Enthalpy of Vaporization: 41.875 kJ/mol; (18)Vapour Pressure: 0.808 mmHg at 25°C; (19)Exact Mass: 111.048427; (20)MonoIsotopic Mass: 111.048427; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 8; (23)Complexity: 74.9.
Preparation of 2-Fluoroaniline: It can be obtained by 1-fluoro-2-nitro-benzene. This reaction needs reagents tin (II)-chloride and hydrochloric acid.
Uses of 2-Fluoroaniline: It is used as intermediate of medicine, pesticide and dye. It also can react with phthalic acid anhydride to get N-(2-fluoro-phenyl)-phthalimide. The reaction temperature is 170°C.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. And it also has danger of cumulative effects. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:c1ccc(c(c1)N)F
2. InChI:InChI=1/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
3. InChIKey:FTZQXOJYPFINKJ-UHFFFAOYAW