3-BROMOPHENYLMETHYLSULFONE
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3-BROMOPHENYLMETHYLSULFONE
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CAS No:
34896-80-5
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Formula:
C7H7BrO2S
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Chemical Name:
3-BROMOPHENYLMETHYLSULFONE
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Synonyms:
3-BROMOPHENYLMETHYLSULFONE;3-Bromo phenyl methyl;1-Bromo-3-methanesulfonyl-benzene;3-BROMO PHENYL METHYL SULFONE 98%MIN;1-bromo-3-(methylsulfonyl)benzene;3-Bromophenylmethylsulfone ,98%;3-BROMOPHENYLMETHYLS;3-Bromophenyl methyl sulphone
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CAS No:
Characteristics
42.5
2.1
1.6±0.1 g/cm3
100-104°C
362.8ºC at 760mmHg
173.2±25.7 °C
1.564
-20°C Freezer
Safety Information
24/25
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 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-BROMOPHENYLMETHYLSULFONE Use and Manufacturing
Step 2: Preparation of 1-Bromo-3-methanesulfonyl-benzene; 3-Bromothioanisol (8.7 g, 43 mmol) was added to methylene chloride (125 mL) chilled to 0 C. To this was added 3-chloroperoxybenzoic acid (22.2 g, 129 mmol). The m- CPBA did not dissolve completely. The mixture was stirred overnight. The reaction was quenched with a saturated sodium thiosulfate (150 mL) solution. The product was extracted with EtOAc (3X100 mL). The organic fractions were combined, washed with brine (75 mL), and dried with sodium sulfate. The organic was then concentrated to yield 9. 89 g (97%) A mixture of 3-bromophenylmethylsulfone (0.14 mL, 0.98 mmol), / /-butyl 4- (phenyl(2-tosylhydrazono)methyl)piperidine-l-carboxylate (intermediate J-l) (300 mg, 0.66 mmol), LiO/Bu (79 mg, 0.98 mmol) and bis(triphenylphosphine)palladium(II) chloride (46 mg, 0.07 mmol) in DMF (10 mL) was stirred at 110 C for 16 h under N2. (1066) The mixture was poured into brine (30 mL) and extracted with ethyl acetate (2 x 20 mL). The combined organic layers were concentrated in vacuo to give a residue, which was purified by Prep-HPLC (TFA condition) to give tert- butyl 4-[(3- (1067) (methylsulfonyl)phenyl)(phenyl)methylene]piperidine-l-carboxylate (200 mg, 68%) as a light yellow oil; LC-MS: 372.1 [M-56+H]+.
Computed Properties
Molecular Weight:235.10
XLogP3:2.1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:233.93501
Monoisotopic Mass:233.93501
Topological Polar Surface Area:42.5
Heavy Atom Count:11
Complexity:217
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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