| Identification | More | [Name]
(S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol | [CAS]
225920-05-8 | [Synonyms]
(S)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHANOL
(S)-1-[BIS-3,5-(TRIFLUOROMETHYL)PHENYL]ETHANOL
S-MBT-PEL
(S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol
(1R)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHANOL | [EINECS(EC#)]
218-863-9 | [Molecular Formula]
C10H8F6O | [MDL Number]
MFCD03093011 | [Molecular Weight]
258.16 | [MOL File]
225920-05-8.mol |
| Chemical Properties | Back Directory | [Melting point ]
53.0 to 57.0 °C | [Boiling point ]
175.8±35.0 °C(Predicted) | [density ]
1.376±0.06 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [solubility ]
Chloroform (Slightly), Methanol (Slightly) | [form ]
Solid | [pka]
13.99±0.20(Predicted) | [color ]
White to Off-White | [λmax]
254nm(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-GQMHJJTINA-N | [SMILES]
C1(C(F)(F)F)C=C(C=C(C(F)(F)F)C=1)[C@@H](O)C |&1:14,r| | [CAS DataBase Reference]
225920-05-8(CAS DataBase Reference) |
| Hazard Information | Back Directory | [Chemical Properties]
White solid | [Uses]
Aprepitant intermediate. | [Synthesis]
General procedure: under argon protection, the ruthenium complex Ru(OTf)[(S,S)-iso-BuSO2dpen] (p-cymene) (1.4 mg, 0.002 mmol), potassium formate (1.0 g, 12 mmol), and 3,5-bis(trifluoromethyl)acetophenone (2.56 g, 10 mmol, substrate to catalyst ratio 5000:1) were added to a 20 mL glass Schlenk reaction tube. Subsequently, methanol (6 mL) was added and the reaction was stirred at 50 °C for 24 hours. Upon completion of the reaction, (S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol was obtained in 100% yield with an enantiomeric excess (ee) value of 87.7%. | [References]
[1] Patent: US2011/282077, 2011, A1. Location in patent: Page/Page column 8
[2] Angewandte Chemie - International Edition, 2011, vol. 50, # 32, p. 7329 - 7332
[3] Tetrahedron Asymmetry, 2006, vol. 17, # 4, p. 554 - 559
[4] Patent: CN108059579, 2018, A. Location in patent: Paragraph 0057-0061
[5] Tetrahedron, 2004, vol. 60, # 3, p. 789 - 797 |
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