2,3-Dichlorobenzotrifluoride

The 2,3-Dichlorobenzotrifluoride, with the CAS registry number 54773-19-2 and EINECS registry number 259-336-3, has the systematic name of 1,2-dichloro-3-(trifluoromethyl)benzene. And the molecular formula of this chemical is C₇H₃Cl₂F₃.

The physical properties of 2,3-Dichlorobenzotrifluoride are as following: (1)ACD/LogP: 4.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.19; (4)ACD/LogD (pH 7.4): 4.19; (5)ACD/BCF (pH 5.5): 899.4; (6)ACD/BCF (pH 7.4): 899.4; (7)ACD/KOC (pH 5.5): 4529.4; (8)ACD/KOC (pH 7.4): 4529.4; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.47; (14)Molar Refractivity: 41.02 cm³; (15)Molar Volume: 146.8 cm³; (16)Polarizability: 16.26×10^-24cm³; (17)Surface Tension: 27.4 dyne/cm; (18)Density: 1.464 g/cm³; (19)Flash Point: 73.2 °C; (20)Enthalpy of Vaporization: 40.34 kJ/mol; (21)Boiling Point: 184.4 °C at 760 mmHg; (22)Vapour Pressure: 1 mmHg at 25°C.

Preparation of 2,3-Dichlorobenzotrifluoride: This chemical can be prepared by trifluoromethyl-benzene, and other products are 1,2-dichloro-4-trifluoromethyl-benzene, 2,5-dichlorobenzotrifluoride, 1,3-dichloro-5-(trifluoromethyl)benzene and 1-chloro-3-trifluoromethyl-benzene. The reaction will need Cl₂, and the catalyst FeCl₃. The reaction temperature is 80°C, and the yield is about 37.1%.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c(cccc1Cl)C(F)(F)F
(2)InChI: InChI=1/C7H3Cl2F3/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H
(3)InChIKey: BJYHBJUWZMHGGQ-UHFFFAOYAG