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59447-06-2

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Basic Information
CAS No.: 59447-06-2
Name: 1-BROMO-2-CHLORO-4,5-DIFLUOROBENZENE
Article Data: 2
Molecular Structure:
Molecular Structure of 59447-06-2 (1-BROMO-2-CHLORO-4,5-DIFLUOROBENZENE)
Formula: C6H2BrClF2
Molecular Weight: 227.436
Synonyms: 2-Chloro-4,5-difluorobromobenzene;1-Bromo-2-chloro-4,5-difluorobenzene;
Density: 1.805 g/cm3
Boiling Point: 197.1 °C at 760 mmHg
Flash Point: 73 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-36/37/39
PSA: 0.00000
LogP: 3.38070
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Specification

The Benzene, 1-bromo-2-chloro-4, 5-difluoro-, with the CAS registry number 59447-06-2, is also known as 2-Chloro-4, 5-difluorobromobenzene. This chemical's molecular formula is C6H2BrClF2 and molecular weight is 227.43. What's more, its IUPAC name is 1-Bromo-2-chloro-4, 5-difluorobenzene.

Physical properties about Benzene, 1-bromo-2-chloro-4, 5-difluoro- are: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 101.38; (6)ACD/BCF (pH 7.4): 101.38; (7)ACD/KOC (pH 5.5): 949.42; (8)ACD/KOC (pH 7.4): 949.42; (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: 1.528; (14)Molar Refractivity: 38.82 cm3; (15)Molar Volume: 125.9 cm3; (16)Polarizability: 15.39×10-24 cm3; (17)Surface Tension: 35.6 dyne/cm; (18)Density: 1.805 g/cm3; (19)Flash Point: 73 °C; (20)Enthalpy of Vaporization: 41.56 kJ/mol; (21)Boiling Point: 197.1 °C at 760 mmHg; (22)Vapour Pressure: 0.542 mmHg at 25 °C.

Uses of Benzene, 1-bromo-2-chloro-4, 5-difluoro-: it is used to produce other chemicals. For example, it is used to produce 3-(2-Chloro-4, 5-difluoro-phenyl)-acrylic acid. This reaction needs reagents PdCl2(PPh3)2 and K2CO3. Meanwhile, it needs solvent Dimethylformamide. The reaction time is 6 hours with reaction temperature of 145-150 °C. The yield is about 83 %.

Benzene, 1-bromo-2-chloro-4, 5-difluoro- can react with Acrylic acid to get 3-(2-Chloro-4, 5-difluoro-phenyl)-acrylic acid.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During 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: Fc1c(F)cc(Br)c(Cl)c1
(2) InChI: InChI=1/C6H2BrClF2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
(3) InChIKey: OKGLKEDYKFGKOW-UHFFFAOYAI