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| CAS No.: | 402-42-6 |
|---|---|
| Name: | 4-FLUOROBENZOTRICHLORIDE |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C7H4Cl3F |
| Molecular Weight: | 213.466 |
| Synonyms: | Toluene, a,a,a-trichloro-p-fluoro- (7CI,8CI);1-Fluoro-4-(trichloromethyl)benzene;a,a,a-Trichloro-p-fluorotoluene;4-Fluorophenyltrichloromethane;NSC 10310;Trichloro(p-fluorophenyl)methane;p-Fluorobenzotrichloride; |
| EINECS: | 206-942-0 |
| Density: | 1.472 g/cm3 |
| Boiling Point: | 218.7 °C at 760 mmHg |
| Flash Point: | 95.9 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/22-36/37/38 |
| Safety: | 26-36/37/39-27 |
| Transport Information: | UN 2810 6.1/PG 3 |
| PSA: | 0.00000 |
| LogP: | 3.65240 |
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Specification
The Benzene,1-fluoro-4-(trichloromethyl)- with CAS registry number of 402-42-6 is also known as p-Fluoro-alpha,alpha,alpha-trichlorotoluene. The IUPAC name is 1-Fluoro-4-(trichloromethyl)benzene. Its EINECS registry number is 206-942-0. In addition, the formula is C7H4Cl3F and the molecular weight is 213.46.
Physical properties about Benzene,1-fluoro-4-(trichloromethyl)- are: (1)ACD/LogP: 3.40; (2)ACD/LogD (pH 5.5): 3.4; (3)ACD/LogD (pH 7.4): 3.4; (4)ACD/BCF (pH 5.5): 223.98; (5)ACD/BCF (pH 7.4): 223.98; (6)ACD/KOC (pH 5.5): 1674.52; (7)ACD/KOC (pH 7.4): 1674.52; (8)Index of Refraction: 1.537; (9)Molar Refractivity: 45.28 cm3; (10)Molar Volume: 144.9 cm3; (11)Polarizability: 17.95x10-24cm3; (12)Surface Tension: 37.3 dyne/cm; (13)Enthalpy of Vaporization: 43.66 kJ/mol; (14)Boiling Point: 218.7 °C at 760 mmHg; (15)Vapour Pressure: 0.183 mmHg at 25 °C.
Uses of Benzene,1-fluoro-4-(trichloromethyl)-: it is used as chemical and pharmaceutical intermediate. What's more, it is used to produce 1-dichloromethyl-4-fluoro-benzene. The reaction occurs with reagent thiophenol and catalyst CuBr at the temperature of 120 °C for 10 hours. The yield is about 78%.
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When you are using this chemical, please be cautious about it. As a chemical, it is harmful by inhalation and if swallowed. Besides, it is irritating to eyes, respiratory system and skin. If you want to use this chemical, please take off immediately all contaminated clothing. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. SMILES: ClC(Cl)(Cl)c1ccc(F)cc1
2. InChI: InChI=1/C7H4Cl3F/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
3. InChIKey: XOJYLEJZALFLLW-UHFFFAOYAE
4. Std. InChI: InChI=1S/C7H4Cl3F/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
5. Std. InChIKey: XOJYLEJZALFLLW-UHFFFAOYSA-N