(2R)-1,1,1-trifluorononan-2-ol

• ChemBase ID: 93336
• Molecular Formular: C9H17F3O
• Molecular Mass: 198.2258896
• Monoisotopic Mass: 198.12314982
• SMILES: FC([C@H](O)CCCCCCC)(F)F
• Canonical SMILES: CCCCCCC[C@H](C(F)(F)F)O
• InChI: InChI=1S/C9H17F3O/c1-2-3-4-5-6-7-8(13)9(10,11)12/h8,13H,2-7H2,1H3/t8-/m1/s1
• InChIKey: ZPKPJIUKYONDSL-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1,1,1-trifluorononan-2-ol
• IUPAC Traditional name: (2R)-1,1,1-trifluorononan-2-ol
• Synonyms: (S)-(-)-1,1,1-Trifluorononan-2-ol (>98%ee)

Database IDs

• CAS Number: 147991-84-2
• MDL Number: MFCD06799353
• PubChem SID: 162080021
• PubChem CID: 2779101

CALCULATED PROPERTIES

• Acid pKa: 11.408001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5984595
• LogD (pH = 7.4): 3.5984173
• Log P: 3.59846
• Molar Refractivity: 45.6592 cm^3
• Polarizability: 17.258179 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-68°C/6mm

Safety Information

• Storage Warning: Irritant