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CAS No.: | 769-10-8 |
---|---|
Name: | 2-Fluoro-6-nitrotoluene |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C7H6FNO2 |
Molecular Weight: | 155.129 |
Synonyms: | 1-Fluor-2-methyl-3-nitrobenzene;Benzene, 1-fluoro-2-methyl-3-nitro-; |
EINECS: | 212-203-3 |
Density: | 1.274 g/cm3 |
Melting Point: | 6.5-7 ºC |
Boiling Point: | 224.3 ºC at 760 mmHg |
Flash Point: | 88.9 ºC |
Appearance: | colorless to light yellow liquid |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36-28-24/25 |
Transport Information: | UN 2810 |
PSA: | 45.82000 |
LogP: | 2.56550 |
Conditions | Yield |
---|---|
With nitric acid |
1-fluoro-2-methyl-3-nitrobenzene
Conditions | Yield |
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With sand at 300℃; | |
at 250℃; |
Conditions | Yield |
---|---|
Ueberfuehrung in das Diazopiperidid und Erhitzen mit Fluorwasserstoff-Fluorkalium; | |
(i) NaNO2, HBF4, (ii) (thermolysis); Multistep reaction; | |
(i) (diazotization), BF4-, (ii) (pyrolysis); Multistep reaction; | |
Stage #1: 3-nitro-o-tolylamine With sulfuric acid; sodium nitrite at 0 - 20℃; for 2h; Stage #2: With copper (I) fluoride Sandmeyer reaction; Further stages.; |
Conditions | Yield |
---|---|
With nitric acid |
Conditions | Yield |
---|---|
With pyridine; hydrogen fluoride at 25℃; for 0.81h; electrochemical synthesis: Pt electrodes, applied potential 2.40 V, frequency square wave alternating current of 0.033 Hz, passed charge of 2.00 F mol-1; Yield given. Yields of byproduct given; |
2-Fluorotoluene
nitric acid
A
5-nitro-2-fluorotoluene
B
2-fluoro-4-nitrotoluene
C
1-fluoro-2-methyl-3-nitrobenzene
1-fluoro-2-methyl-3-nitrobenzene
Conditions | Yield |
---|---|
at 150 - 250℃; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 4>2S 2: (i) (diazotization), BF4-, (ii) (pyrolysis) View Scheme |
4-Amino-2,6-dinitrotoluene
1-fluoro-2-methyl-3-nitrobenzene
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: (i) (diazotization), (ii) (reduction) 2: 4>2S 3: (i) (diazotization), BF4-, (ii) (pyrolysis) View Scheme |
1-fluoro-2-methyl-3-nitrobenzene
Conditions | Yield |
---|---|
With sulfuric acid; uronium nitrate at 0 - 20℃; Nitration; | 94% |
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The 2-Fluoro-6-nitrotoluene, with the CAS registry number 769-10-8, is also known as Benzene, 1-fluoro-2-methyl-3-nitro-. It belongs to the product categories of Fluorides; Fluorin-Contained Toluene Series; Aromatic Hydrocarbons (substituted) & Derivatives; Halogen Toluene; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks; Fluorinated Benzene Series. Its EINECS registry number is 212-203-3. This chemical's molecular formula is C7H6FNO2 and molecular weight is 155.13. What's more, both its IUPAC name and systematic name are the same which is called 1-Fluoro-2-methyl-3-nitrobenzene.
Physical properties about 2-Fluoro-6-nitrotoluene are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 36.61; (6)ACD/BCF (pH 7.4): 36.61; (7)ACD/KOC (pH 5.5): 458.02; (8)ACD/KOC (pH 7.4): 458.02; (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: 1.53; (14)Molar Refractivity: 37.61 cm3; (15)Molar Volume: 121.7 cm3; (16)Surface Tension: 40.6 dyne/cm; (17)Density: 1.274 g/cm3; (18)Flash Point: 88.9 °C; (19)Enthalpy of Vaporization: 44.21 kJ/mol; (20)Boiling Point: 224.3 °C at 760 mmHg; (21)Vapour Pressure: 0.137 mmHg at 25 °C.
Uses of 2-Fluoro-6-nitrotoluene: it is used to produce other chemicals. For example, it can react with Formaldehyde to get 2-(2-Fluoro-6-nitrophenyl)ethanol. This reaction needs reagent potassium hydroxide and solvent N,N-dimethyl-acetamide at temperature of 20 °C.
When you are dealing with this chemical, you should be very careful. It is harmful by inhalation, in contact with skin and if swallowed. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cccc([N+]([O-])=O)c1C
(2) InChI: InChI=1S/C7H6FNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
(3) InChIKey: GXPIVRKDWZKIKZ-UHFFFAOYSA-N