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CAS No.: | 446-34-4 |
---|---|
Name: | 3-Fluoro-4-nitrotoluene |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C7H6FNO2 |
Molecular Weight: | 155.129 |
Synonyms: | AI3-52229;NSC 25756; |
EINECS: | 207-166-5 |
Density: | 1.274 g/cm3 |
Melting Point: | 52-55 °C(lit.) |
Boiling Point: | 258.6 °C at 760 mmHg |
Flash Point: | 104.1 °C |
Solubility: | Insoluble in water |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | Xn, Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37-45-28 |
Transport Information: | UN 2811 |
PSA: | 45.82000 |
LogP: | 2.56550 |
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The Benzene, 2-fluoro-4-methyl-1-nitro-, with the CAS registry number 446-34-4, is also known as Benzene, 2-fluoro-4-methyl-1-nitro-. It belongs to the product categories of Fluorin-Contained Toluene Series; Amines; Blocks; Aromatic Hydrocarbons (Substituted) & Derivatives; Halogen Toluene; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks; FA - FL Organic Building Blocks; Alphabetic; F; Fluorinated Benzene Series. Its EINECS registry number is 207-166-5. 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 2-Fluoro-4-methyl-1-nitrobenzene. It is white to light yellow crystal powder and it should be kept in a cold, airtight and dry place.
Physical properties about Benzene, 2-fluoro-4-methyl-1-nitro- are: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 2.15; (5)ACD/BCF (pH 5.5): 25.35; (6)ACD/BCF (pH 7.4): 25.35; (7)ACD/KOC (pH 5.5): 352.08; (8)ACD/KOC (pH 7.4): 352.08; (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: 104.1 °C; (19) Enthalpy of Vaporization: 47.62 kJ/mol; (20)Boiling Point: 258.6 °C at 760 mmHg; (21)Vapour Pressure: 0.0219 mmHg at 25 °C; (22)Melting Point: 52-55 °C.
Uses of 3-Fluoro-4-nitrotoluene: it is used to produce other chemicals. For example, it is used to produce 3-Fluoro-4-nitro-benzoic acid. The reaction occurs with reagents Potassium dichromate, Acetic acid, Sulfuric acid at temperature of 120 °C for 1.5 hours. The yield is 82 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It may cause damage to health. In addition, it is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing and gloves. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1ccc(cc1F)C
(2) InChI: InChI=1/C7H6FNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
(3) InChIKey: WZMOWQCNPFDWPA-UHFFFAOYAV