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| CAS No.: | 401-77-4 |
|---|---|
| Name: | 3-FLUOROBENZOTRICHLORIDE |
| Molecular Structure: | |
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| Formula: | C7H4Cl3F |
| Molecular Weight: | 213.466 |
| Synonyms: | Toluene, a,a,a-trichloro-m-fluoro- (8CI);1-Fluoro-3-(trichloromethyl)benzene;3-Fluorobenzotrichloride;m-Fluorobenzotrichloride;a,a,a-Trichloro-m-fluorotoluene; |
| EINECS: | 206-931-0 |
| Density: | 1.472 g/cm3 |
| Boiling Point: | 217.7 °C at 760 mmHg |
| Flash Point: | 95.3 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/22-36/37/38 |
| Safety: | 26-36/37/39-27 |
| PSA: | 0.00000 |
| LogP: | 3.65240 |
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Specification
The CAS register number of Benzene,1-fluoro-3-(trichloromethyl)- is 401-77-4. It also can be called as 3-Fluorobenzotrichloride and the IUPAC name about this chemical is 1-fluoro-3-(trichloromethyl)benzene. The molecular formula about this chemical is C7H4Cl3F and the molecular weight is 213.46.
Physical properties about Benzene,1-fluoro-3-(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)Flash Point: 95.3 °C; (14)Enthalpy of Vaporization: 43.55 kJ/mol; (15)Boiling Point: 217.7 °C at 760 mmHg; (16)Vapour Pressure: 0.193 mmHg at 25°C.
Uses of Benzene,1-fluoro-3-(trichloromethyl)-: it can be used to produce 1-dichloromethyl-3-fluoro-benzene at temperature of 120 ℃. This reaction will need reagent thiophenol and catalyst CuBr with reaction time of 10 hours. The yield is about 72%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation and if swallowed. 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)c1cc(F)ccc1
(2)InChI: InChI=1/C7H4Cl3F/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
(3)InChIKey: JRTYPYSADXRJBQ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C7H4Cl3F/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
(5)Std. InChIKey: JRTYPYSADXRJBQ-UHFFFAOYSA-N