4-Bromo-2-(trifluoromethyl)phenol
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4-Bromo-2-(trifluoromethyl)phenol
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CAS No:
50824-04-9
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Formula:
C7H4BrF3O
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Chemical Name:
4-Bromo-2-(trifluoromethyl)phenol
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Synonyms:
4-BroMo-2-(trifluoroMethyl)phenol4;4-Bromo-2-(trifluoromethyl)phenol, 4-Bromo-alpha,alpha,alpha-trifluoro-o-cresol;4-broMo -2-three fluorineMethyl phenol;4-BROMO-2-(TRIFLUOROMETHYL)BENZENOL;4-BROMO-2-(TRIFLUOROMETHYL)PHENOL;5-Bromo-2-hydroxyBenzotrifluoride;4-Beromo-2-(trifluoromethyl)benzenol;5-Bromo-2-hydroxybenzotrifluoride 99%
- Categories:
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CAS No:
4-Bromo-2-(trifluoromethyl)phenol Basic Attributes
241.01
239.939758
1308068-626-2
DTXSID40198854
2908199090
Characteristics
20.2
3.1
White Crystalline Powder
1.8±0.1 g/cm3
83-85°
203.4°C at 760 mmHg
76.8±25.9 °C
1.505
Safety Information
IRRITANT
T
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (62.5%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 8 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Bromo-2-(trifluoromethyl)phenol Use and Manufacturing
BB-1-1 the compound (6.0g, 37mmol) is dissolved in trifluoroacetic acid (30 ml), then slow instillment fluid bromine (5.91g, 37mmol), reactant in stir at room temperature 2 hours. After the reaction is ended by adding ethyl acetate (200 ml), organic phase with salt water washing (50mLx2), saturated sodium carbonate washing (50mLx2), salt water (50 ml), sodium sulfate drying, concentrated to obtain a target compound BB-1-2 (grey solid, 8.9g, yield: 100percent).2-Hydroxybenzotrifluoride (1.0 g, 6.2 mmol) was dissolved in 20 mL of chloroform. BrA round-bottom flask with stirbar was charged with EXAMPLE 49A (1.5 g, 6.22 mmol), Cs2CO3 (6.08 g, 18.67 mmol) and benzyl bromide (0.813 ml, 6.85 mmol) in 15 mL N, N-dimethylformamide. The mixture was stirred at ambient temperature for 16 hours, diluted with water and extracted with ethyl acetate. The organic phase was washed with brine, dried (MgSO4), filtered and concentrated. The residues were purified by silica gel chromatography eluting with 0-10percent ethyl acetate/hexane, to afford the title compound. MS( ESI(+)) m/e 331.0 (M+H)+.
Computed Properties
Molecular Weight:241.00
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Exact Mass:239.93976
Monoisotopic Mass:239.93976
Topological Polar Surface Area:20.2
Heavy Atom Count:12
Complexity:159
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-Bromo-2-(trifluoromethyl)phenol
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