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CAS No.: | 77326-36-4 |
---|---|
Name: | 2-Amino-6-fluorobenzonitrile |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C7H5FN2 |
Molecular Weight: | 136.129 |
Synonyms: | 2-Amino-6-fluoro benzonitrile;2-Amino-6-fluorobenzonitrile(77326-36-4);2-Fluoro-6-aminobenzonitrile;2-Amino-6-fluorobenzo-nitrile;Benzonitrile, 2-amino-6-fluoro-; |
Density: | 1.256 g/cm3 |
Melting Point: | 125-128 °C(lit.) |
Boiling Point: | 275.775 °C at 760 mmHg |
Flash Point: | 120.585 °C |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | Xi,T,Xn |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 26-36/37/39-22 |
PSA: | 49.81000 |
LogP: | 1.86078 |
2,6 difluorobenzonitrile
2-amino-6-fluorobenzonitrile
Conditions | Yield |
---|---|
With ammonia In dimethyl sulfoxide at 80℃; for 80h; closed bottle; | 99% |
With ammonia In ethanol at 140℃; under 10343.2 Torr; for 6h; | 97% |
With ammonia In dimethyl sulfoxide at 80 - 120℃; | 97.5% |
Conditions | Yield |
---|---|
With boron trichloride; tin(IV) chloride; potassium carbonate 1.) CH2Cl2, reflux, 24 h, 2.) CH3OH, reflux, 2.5 h; Yield given. Multistep reaction; |
2,6-dichloro-benzonitrile
2-amino-6-fluorobenzonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: KF; 18-crown-6 / 3 h / 180 °C 2: NH3 / 10 h / 100 °C View Scheme |
Conditions | Yield |
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In formamide |
2-amino-6-fluorobenzonitrile
Conditions | Yield |
---|---|
With ammonium hydroxide; oxygen In tert-Amyl alcohol at 110℃; under 2250.23 Torr; for 24h; Autoclave; Green chemistry; | 92 %Chromat. |
2-amino-6-fluorobenzonitrile
2-amino-6-fluorobenzamide
Conditions | Yield |
---|---|
With water; potassium carbonate at 150℃; for 0.25h; Microwave irradiation; | 99% |
With water; potassium carbonate at 150℃; for 0.5h; Microwave irradiation; | 94% |
With water; potassium carbonate In water at 150℃; for 0.5h; Microwave irradiation; | 94% |
2-amino-6-fluorobenzonitrile
N,N-dimethyl-formamide dimethyl acetal
Conditions | Yield |
---|---|
at 100℃; for 0.5h; | 99% |
In toluene at 120℃; for 1.5h; |
2-amino-6-fluorobenzonitrile
4-trifluoromethyl-phenyl acetyl chloride
Conditions | Yield |
---|---|
With pyridine at 20℃; for 16h; Inert atmosphere; | 99% |
2-amino-6-fluorobenzonitrile
chloroformic acid ethyl ester
Conditions | Yield |
---|---|
at 100℃; for 18h; | 99% |
2-amino-6-fluorobenzonitrile
Conditions | Yield |
---|---|
With sodium hydrogen sulfide monohydrate; magnesium chloride In N,N-dimethyl-formamide at 20℃; for 72h; Sealed tube; | 97% |
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The 2-Amino-6-fluorobenzonitrile, with the CAS registry number 77326-36-4, is also known as Benzonitrile, 2-amino-6-fluoro-. And the molecular formula of this chemical is C7H5FN2. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Nitrile; Aromatic Nitriles; Benzene series. What's more, it is used as intermediate of pesticide and medicine.
The physical properties of 2-Amino-6-fluorobenzonitrile are as following: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.165; (4)ACD/LogD (pH 7.4): 2.165; (5)ACD/BCF (pH 5.5): 26.041; (6)ACD/BCF (pH 7.4): 26.041; (7)ACD/KOC (pH 5.5): 358.87; (8)ACD/KOC (pH 7.4): 358.877; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 49.81 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 35.05 cm3; (15)Molar Volume: 108.37 cm3; (16)Polarizability: 13.895×10-24cm3; (17)Surface Tension: 50.105 dyne/cm; (18)Density: 1.256 g/cm3; (19)Flash Point: 120.585 °C; (20)Enthalpy of Vaporization: 51.425 kJ/mol; (21)Boiling Point: 275.775 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25°C.
Uses of 2-Amino-6-fluorobenzonitrile: It can react with tetrahydro-pyran-2-one to produce 5-fluoro-3,4-dihydro-2H-1-oxa-9-aza-anthracen-10-ylamine. This reaction will need reagents TiCl4 and triethylamine, and the solvent CH2Cl2. The reaction time is 18 hours with ambient temperature, and the yield is about 55%.
You should be cautious while dealing with this chemical. It irritates 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: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(c(c1)F)C#N)N
(2)InChI: InChI=1/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
(3)InChIKey: IQUNZGOZUJITBJ-UHFFFAOYAA