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5-Fluoro-2-nitrotoluene

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Name

5-Fluoro-2-nitrotoluene

EINECS 207-164-4
CAS No. 446-33-3 Density 1.274 g/cm3
PSA 45.82000 LogP 2.56550
Solubility Insoluble in water Melting Point 28 °C
Formula C7H6FNO2 Boiling Point 227.5 °C at 760 mmHg
Molecular Weight 155.129 Flash Point 87.8 °C
Transport Information UN 2811 Appearance Colorless to light yellow liquid
Safety 26-36-45-37-28A Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 446-33-3 (5-Fluoro-2-nitrotoluene) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

Toluene,5-fluoro-2-nitro- (6CI,7CI,8CI);1-Fluoro-3-methyl-4-nitrobenzene;2-Methyl-4-fluoronitrobenzene;3-Fluoro-6-nitrotoluene;3-Methyl-4-nitrofluorobenzene;4-Fluoro-2-methyl-1-nitrobenzene;4-Fluoro-2-methylnitrobenzene;NSC 10334;

Article Data 15

5-Fluoro-2-nitrotoluene Specification

The 5-Fluoro-2-nitrotoluene with CAS registry number of 446-33-3 is also known as 1-Fluoro-3-methyl-4-nitrobenzene. The IUPAC name is 4-Fluoro-2-methyl-1-nitrobenzene. It belongs to product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Halogen Toluene; Miscellaneous; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks; Fluorinated benzene series. Its EINECS registry number is 207-164-4. In addition, the formula is C7H6FNO2 and the molecular weight is 155.13. This chemical is a colorless to light yellow liquid and should be sealed in cool and dry place away from oxidizing agents.

Physical properties about 5-Fluoro-2-nitrotoluene are: (1)ACD/LogP: 2.26; (2)ACD/LogD (pH 5.5): 2.26; (3)ACD/LogD (pH 7.4): 2.26; (4)ACD/BCF (pH 5.5): 30.74; (5)ACD/BCF (pH 7.4): 30.74; (6)ACD/KOC (pH 5.5): 404.09; (7)ACD/KOC (pH 7.4): 404.09; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.53; (11)Molar Refractivity: 37.61 cm3; (12)Molar Volume: 121.7 cm3; (13)Surface Tension: 40.6 dyne/cm; (14)Density: 1.274 g/cm3; (15)Flash Point: 87.8 °C; (16)Enthalpy of Vaporization: 44.52 kJ/mol; (17)Boiling Point: 227.5 °C at 760 mmHg; (18)Vapour Pressure: 0.116 mmHg at 25 °C.

Preparation of 5-Fluoro-2-nitrotoluene: it is prepared by reaction of 2-(5-fluoro-2-nitro-phenyl)-malonic acid diethyl ester. The reaction needs reagent MgCl2*6H2O and solvent N,N-dimethyl-acetamide at the temperature of 140-150 °C for 20 hours. The yield is about 73%.

5-Fluoro-2-nitrotoluene is prepared by reaction of 2-(5-fluoro-2-nitro-phenyl)-malonic acid diethyl ester.

Uses of 5-Fluoro-2-nitrotoluene: it is used to produce 4-fluoro-2-methyl-aniline. The reaction occurs with reagents Fe, HCl and solvent H2O with other condition of heating for 2 hours. The yield is about 97%.

5-Fluoro-2-nitrotoluene is used to produce 4-fluoro-2-methyl-aniline.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing and gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If accident happens or you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1=C(C=CC(=C1)F)[N+](=O)[O-]
2. InChI: InChI=1S/C7H6FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
3. InChIKey: JHFOWEGCZWLHNW-UHFFFAOYSA-N

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