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127852-28-2

127852-28-2 Structure

127852-28-2 Structure
IdentificationMore
[Name]

(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol
[CAS]

127852-28-2
[Synonyms]

(R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHAN-1-OL
(R)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHANOL
(R)-1-[BIS-3,5-(TRIFLUOROMETHYL)PHENYL]ETHANOL
(R)-BIS-3,5-TRIFLUOROMETHYL-1-PHENYLETHANOL
R-MBT-PEL
(R)-1-[3,5-BIS(TRIFLUORO-METHYL)-PHENYL]ETHANOL 98%
(1R)-1-[3,6-BIS(TRIFLUOROMETHYL)PHENYL]ETHANOL
Benzenemethanol, a-methyl-3,5-bis(trifluoromethyl)-, (aR)-
[EINECS(EC#)]

603-245-7
[Molecular Formula]

C10H8F6O
[MDL Number]

MFCD03093010
[Molecular Weight]

258.16
[MOL File]

127852-28-2.mol
Chemical PropertiesBack Directory
[Melting point ]

53-58℃
[Boiling point ]

175.8±35.0 °C(Predicted)
[density ]

1.376±0.06 g/cm3(Predicted)
[storage temp. ]

-20°C Freezer
[solubility ]

Acetonitrile (Slightly), Chloroform (Slightly)
[form ]

Powder
[pka]

13.99±0.20(Predicted)
[color ]

White
[Optical Rotation]

[α]/D +27±1°, c = 1 in acetonitrile
[λmax]

272nm(MeOH)(lit.)
[InChI]

InChI=1/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/s3
[InChIKey]

MMSCIQKQJVBPIR-RXMQYKEDSA-N
[SMILES]

C(C1C=C([C@H](O)C)C=C(C(F)(F)F)C=1)(F)(F)F |&1:4,r|
[CAS DataBase Reference]

127852-28-2(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H302-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
[WGK Germany ]

3
[Hazard Note ]

Irritant
[HS Code ]

29062990
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Questions And AnswerBack Directory
[Uses]

(R)-[3,5-bis (trifluoromethyl) phenyl] ethanol is an important chiral intermediate for the synthesis of novel chemotherapeutic and antiemetic drugs NK-1 receptor antagonists. Antidepressants have good potential efficacy in treating a range of central and peripheral nervous system depressions.
[Preparation]

At present, the methods for preparing optically pure (R)-[3,5-bis (trifluoromethyl) phenyl] ethanol include chemical methods and biological methods. Chemical synthesis requires the use of expensive transition metal Ru and other chemical catalysts, complicated steps, harsh reaction conditions, high energy consumption, large pollution, and low yield. Biological law is the use of free enzymes or whole cells for catalytic preparation. It has the characteristics of mild reaction conditions, high catalytic efficiency, and strong specificity.
Hazard InformationBack Directory
[Chemical Properties]

White fine crystalline powder
[General Description]

(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol is a key intermediate for the synthesis of aprepitant, a potent human neurokinin-1 (NK-1) receptor.
[Synthesis]

3',5'-Bis(trifluoromethyl)acetophenone

30071-93-3

1-AMINO-2-HYDROXYINDANE

7480-35-5

1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHAN-1-OL

368-63-8

The general procedure for the synthesis of 1-[3,5-bis(trifluoromethyl)phenyl]ethanol from 3,5-bis(trifluoromethyl)phenylacetophenone and cis-1-amino-2,3-dihydro-1H-inden-2-ol was as follows: in Example 5, [RuCl2(p-cymene)]2 (18.4 g), (1S,2R)- cis-1-amino-2-inden-2-ol (9.0 g) and 1- (3,5-bis(trifluoromethyl)phenyl)ethan-1-one (3 kg) were dissolved in 2-propanol (21 L), stirred for 30 min and thoroughly degassed under vacuum. A 5M sodium hydroxide solution (28mL) was then added and the mixture was aged for 4-6 hours to ensure complete conversion of the feedstock. Upon completion of the reaction, the mixture was poured into 1N HCl (21L) and extracted with heptane (2 x 10.5L). The organic layers were combined, washed with brine, and 1,4-diazabicyclo[2.2.2]octane (740 g) was added. The solution was concentrated to nearly 4 mL/g of alcohol (KF < 200 μg/mL; 2-propanol < 5 vol%). The mixture was inoculated at 40°C and allowed to cool slowly to room temperature to form crystalline species, which were then further cooled to 0°C. The crystalline product was collected by filtration, washed with cold heptane and dried to give the DABCO complex in 75-80% yield and ee value >99%.

[References]

[1] Patent: US2002/22725, 2002, A1
[2] Patent: US2002/52493, 2002, A1
[3] Patent: US2002/52494, 2002, A1
[4] Patent: US6432952, 2002, B1
[5] Patent: US2003/215456, 2003, A1
Spectrum DetailBack Directory
[Spectrum Detail]

(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol(127852-28-2)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

127852-28-2(sigmaaldrich)
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