(2S)-1,1,1-trifluorooctan-2-ol

• ChemBase ID: 10326
• Molecular Formular: C8H15F3O
• Molecular Mass: 184.1993096
• Monoisotopic Mass: 184.10749976
• SMILES: CCCCCC[C@@H](C(F)(F)F)O
• Canonical SMILES: CCCCCC[C@@H](C(F)(F)F)O
• InChI: InChI=1S/C8H15F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h7,12H,2-6H2,1H3/t7-/m0/s1
• InChIKey: INAIBHXNHIEDAM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,1,1-trifluorooctan-2-ol
• IUPAC Traditional name: (2S)-1,1,1-trifluorooctan-2-ol
• Synonyms: (1S)-1-(Trifluoromethyl)heptan-1-ol; (2S)-1,1,1-Trifluorooctan-2-ol (>98%ee); (S)-(-)-1,1,1-Trifluoro-2-octanol; (S)-(-)-1,1,1-Trifluorooctan-2-ol (>98% ee); (S)-(-)-1,1,1-三氟-2-辛醇

Database IDs

• CAS Number: 129443-08-9
• MDL Number: MFCD06799352
• PubChem SID: 160973633; 24877892
• PubChem CID: 7000124

CALCULATED PROPERTIES

• Acid pKa: 11.408001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1538906
• LogD (pH = 7.4): 3.1538486
• Log P: 3.1538913
• Molar Refractivity: 41.0582 cm^3
• Polarizability: 15.4624405 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170 °C(lit.); 75-76°C/20mm
• Flash Point: 163.4 °F; 73 °C
• Density: 1.05 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.384(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: CF3(CH(OH)(CH2)5CH3

DETAILS

Sigma Aldrich - 532533

Packaging
1 g in glass bottle