(αR)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol
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(αR)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol
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CAS No:
330156-50-8
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Formula:
C8H7Cl2FO
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Chemical Name:
(αR)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol
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Synonyms:
Benzenemethanol,2,6-dichloro-3-fluoro-α-methyl-,(αR)-;(αR)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol;(R)-1-(2,6-Dichloro-3-fluorophenyl)ethanol;(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethan-1-ol;(R)-1-(2,6-Dichloro-3-fluorophenyl)ethanol;(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethanol
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CAS No:
(αR)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol Basic Attributes
209.04
209.04
1312995-182-4
DTXSID10463001
2906299090
Safety Information
IRRITANT
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
(αR)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol Use and Manufacturing
(1) primary crystals(2, 6-dichloro-3-fluorophenyl into an (R) -1-; 30g Compound (2) was added 105mL of petroleum ether obtained in Preparation embodiment taken, heated and stirred under argon for 40 , dissolve yl) ethanol seed, after 45min, a seed crystal was smaller; after 1 hour, the disappearance of seed; 3.5h, the precipitated white solid (precipitated to the bottom); 10H, no further solid separated; dry filtration dry, weighing 22g, yield 73.3percent; according to the aforementioned chromatographic conditions, chiral phase detection ee: 62.5percent.(2) secondary crystalsTake a crystalline compound obtained 30g, was added 105mL of petroleum ether, heated and stirred under argon for 45 , dissolved; into an (R) -1- (2, 6- dichloro-3-fluorophenyl) ethanol seed , after 45min, a seed crystal was smaller; after 1 hour, the disappearance of seed; 3.5h, the precipitated white solid (precipitated to the bottom); 10H, no further solid separated; dry suction filtration, weighed 22g a yield of 73.3percent; according to the aforementioned chromatographic conditions, chiral phase detection ee: 95.0percent.3) three times crystallizedTaking a second resultant crystalline compound 30g, was added 105mL of petroleum ether, heated and stirred under argon for 40 , dissolved; into an (R) -1- (2, 6- dichloro-3-fluorophenyl) ethanol crystal species, after 45min, a seed crystal was smaller; after 1 hour, the disappearance of seed; 3.5h, the precipitated white solid (precipitated to the bottom); 10H, no further solid separated; dry suction filtration, weighed 23g, yield 76.7percent; according to the aforementioned chromatographic conditions, chiral phase detection ee: 99.6percent.To a solution of A5 (219g, 1.05mol) in 1, 2-dichloroethane (3500mL) was added Boc-D-Pro (141g, 0.65mol) followed by EDCI (163g, 0.85mol) and DMAP (21.57g, 0.18mol) at 0 °C. The resulting mixture was stirred at r.t. overnight and then water (3500mL) was added and separated, the water phase was extracted withDCM(1500mLx3), dried over MgS0To a solution of A5 (219g, 1.05mol) in 1, 2-dichloroethane (3500mL) was added Boc-D-Pro (141g, 0.65mol) followed by EDCI (163g, 0.85mol) and DMAP (21.57g, 0.18mol) at 0 °C. The resulting mixture was stirred at r.t. overnight and then water (3500mL) was added and separated, the water phase was extracted withDCM(1500mLx3), dried over MgS0
Computed Properties
Molecular Weight:209.04
XLogP3:2.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:207.9857984
Monoisotopic Mass:207.9857984
Topological Polar Surface Area:20.2
Heavy Atom Count:12
Complexity:156
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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(αR)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol
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