(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 93284
• Molecular Formular: C10H8F6O
• Molecular Mass: 258.1603392
• Monoisotopic Mass: 258.0479342
• SMILES: FC(c1cc(cc(c1)[C@@H](C)O)C(F)(F)F)(F)F
• Canonical SMILES: C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
• InChI: InChI=1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/m1/s1
• InChIKey: MMSCIQKQJVBPIR-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol
• Synonyms: (1R)-(+)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol; (R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol; (R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol; (R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol; (R)-1-[3,5-双(三氟甲基)苯基]乙醇

Database IDs

• CAS Number: 127852-28-2
• MDL Number: MFCD03093010
• PubChem SID: 162079969; 24872979
• PubChem CID: 2779031

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.378168
• LogD (pH = 7.4): 3.378168
• Log P: 3.378168
• Molar Refractivity: 49.2401 cm^3
• Polarizability: 17.407524 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.624308
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 53-58 °C; 53-58°C; 53-58°C
• Optical Rotation: [α]/D +27±1°, c = 1 in acetonitrile; +27 (c=1 in acetonitrile)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-52/53
• Safety Statements: 36-60-61; 61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H402-H412; H302
• GHS Precautionary statements: P273-P264-P301+P310-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%
• Optical Purity: enantiomeric ratio: 97:3 (GC)
• Empirical Formula (Hill Notation): C10H8F6O

DETAILS

Sigma Aldrich - 49554

Packaging
5, 25 g in poly bottle