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5-Bromo-2-chlorobenzotrifluoride

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Name

5-Bromo-2-chlorobenzotrifluoride

EINECS 207-149-2
CAS No. 445-01-2 Density 1.717 g/cm3
Solubility Melting Point -21 °C
Formula C7H3BrClF3 Boiling Point 198.8 °C at 760 mmHg
Molecular Weight 259.45 Flash Point 74 °C
Transport Information Appearance Clear pale yellow liquid
Safety 26-27-28-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 445-01-2 (Benzene,4-bromo-1-chloro-2-(trifluoromethyl)-) Hazard Symbols IrritantXi, HarmfulXn
Synonyms

Toluene,5-bromo-2-chloro-a,a,a-trifluoro- (8CI);1-Bromo-4-chloro-3-(trifluoromethyl)benzene;4-Bromo-1-chloro-2-(trifluoromethyl)benzene;4-Chloro-3-trifluoromethylphenyl bromide;5-Bromo-2-chloro-1-trifluoromethylbenzene;

 

5-Bromo-2-chlorobenzotrifluoride Specification

The IUPAC name of 5-Bromo-2-chlorobenzotrifluoride is 4-bromo-1-chloro-2-(trifluoromethyl)benzene. With the CAS registry number 445-01-2, it is also named as 4-Bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene. The product's categories are Trifluoromethylbenzene Serise; Aromatic Hydrocarbons (substituted) & Derivatives. It is clear pale yellow liquid which should be sealed in the container and stored in the cool place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.93; (4)ACD/LogD (pH 7.4): 3.93; (5)ACD/BCF (pH 5.5): 568.78; (6)ACD/BCF (pH 7.4): 568.78; (7)ACD/KOC (pH 5.5): 3262.79; (8)ACD/KOC (pH 7.4): 3262.79; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.491; (13)Molar Refractivity: 43.81 cm3; (14)Molar Volume: 151 cm3; (15)Polarizability: 17.37×10-24 cm3; (16)Surface Tension: 29 dyne/cm; (17)Enthalpy of Vaporization: 41.72 kJ/mol; (18)Vapour Pressure: 0.499 mmHg at 25°C; (19)Exact Mass: 257.905875; (20)MonoIsotopic Mass: 257.905875; (21)Heavy Atom Count: 12; (22)Complexity: 159.

Uses of 5-Bromo-2-chlorobenzotrifluoride: It is used as intermediate of penfluridol and dye. It also can react with chloro-pentamethyl-disilane to get 1-(4-chloro-3-trifluoromethyl-phenyl)-1,1,2,2,2-pentamethyl-disilane. This reaction needs reagent t-BuLi and solvent diethyl ether at -78 deg C to RT. 

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:Clc1c(cc(Br)cc1)C(F)(F)F
2. InChI:InChI=1/C7H3BrClF3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H 
3. InChIKey:XGOCKBMEZPNDPJ-UHFFFAOYAF

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