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Benzene,1-fluoro-3-(trichloromethyl)-

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Name

Benzene,1-fluoro-3-(trichloromethyl)-

EINECS 206-931-0
CAS No. 401-77-4 Density 1.472 g/cm3
PSA 0.00000 LogP 3.65240
Solubility N/A Melting Point N/A
Formula C7H4Cl3F Boiling Point 217.7 °C at 760 mmHg
Molecular Weight 213.466 Flash Point 95.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-27 Risk Codes 20/22-36/37/38
Molecular Structure Molecular Structure of 401-77-4 (3-FLUOROBENZOTRICHLORIDE) Hazard Symbols IrritantXi
Synonyms

Toluene, a,a,a-trichloro-m-fluoro- (8CI);1-Fluoro-3-(trichloromethyl)benzene;3-Fluorobenzotrichloride;m-Fluorobenzotrichloride;a,a,a-Trichloro-m-fluorotoluene;

Article Data 6

Benzene,1-fluoro-3-(trichloromethyl)- 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%.

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

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