1-Bromo-3-(trifluoromethoxy)benzene
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1-Bromo-3-(trifluoromethoxy)benzene
structure -
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CAS No:
2252-44-0
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Formula:
C7H4BrF3O
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Chemical Name:
1-Bromo-3-(trifluoromethoxy)benzene
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Synonyms:
Benzene,1-bromo-3-(trifluoromethoxy)-;Anisole,m-bromo-α,α,α-trifluoro-;1-Bromo-3-(trifluoromethoxy)benzene;m-Bromo(trifluoromethoxy)benzene;m-Bromophenyl trifluoromethyl ether;1-Bromo-3-trifluoromethoxybenzene;3-(Trifluoromethoxy)bromobenzene;1-Bromo-3-[(trifluoromethyl)oxy]benzene
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CAS No:
Characteristics
9.2
3.8
light yellow liquid
1.62 g/mL at 25 °C(lit.)
156-158 °C
145 °F
1.4604-1.4624
3mmHg at 25°C
Safety Information
IRRITANT
3
36/37/38
37/39-26-24/25
Xi
Irritant
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 7 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1-Bromo-3-(trifluoromethoxy)benzene Use and Manufacturing
Preparation of l-bromo-3-trifluoromethoxybenzene with Br2 in acetic acid. 60 g of acetic acid are placed in a 100 cc flask, then slowly 30 g of 4- trifluoromethoxyaniline are added; the mixture is brought to 0-5°C and 27 g of elementary bromine are metered, slowly. A gas chromatograph analysis is performed at the end of the reaction:20percent of 4-trifluoromethoxyaniline, 37percent of mono-bromo-derivative as per the title, >41 percent of di-bromo-derivative.EXAMPLE 6 (COMPARATIVE) Preparation of l-bromo-3-trifluoromethoxybenzene with Br2 in water. 17.7 g of 4-trifluoromethoxyaniline and 53 g of water at room temperature are placed in a 100 cc flask, the mixture is brought to 35°C and 32 g of elementary bromine are metered slowly over a period of 2 hours. After 0.8 equivalents, a gas chromatograph analysis is performed:10percent of 4-trifluoromethoxyaniline, 34percent of mono-bromo-derivative as per the title, 54percent of di-bromo-derivative.EXAMPLE 3 (COMPARATIVE) Preparation of l-bromo-3-trifluoromethoxybenzene with DBI in concentrated sulphuric acid. 30.1 g of concentrated sulphuric acid (95-98percent) are placed in a 100 ml reactor and 10.1 g of 2-trifluoromethoxyaniline are added, dropwise. During said operation the temperature is maintained at approximately 40EXAMPLE 4 (COMPARATIVE) Preparation of l-bromo-3-trifluoromethoxybenzene with NBS in concentrated sulphuric acid. 30.3 g of concentrated sulphuric acid (95-98percent) are placed in a 100 ml reactor and 10 g of 2-trifluoromethoxyaniline are added, dropwise, as in the previous example at approximately 40-45
Computed Properties
Molecular Weight:241.00
XLogP3:3.8
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:239.93976
Monoisotopic Mass:239.93976
Topological Polar Surface Area:9.2
Heavy Atom Count:12
Complexity:148
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1-Bromo-3-(trifluoromethoxy)benzene
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