1,1,1-trifluoroheptan-2-ol

• ChemBase ID: 10325
• Molecular Formular: C7H13F3O
• Molecular Mass: 170.1727296
• Monoisotopic Mass: 170.0918497
• SMILES: CCCCCC(C(F)(F)F)O
• Canonical SMILES: CCCCCC(C(F)(F)F)O
• InChI: InChI=1S/C7H13F3O/c1-2-3-4-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3
• InChIKey: YFVHSPAONQXAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoroheptan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoroheptan-2-ol
• Synonyms: (S)-(-)-1,1,1-Trifluoroheptan-2-ol (>98%ee)

Database IDs

• CAS Number: 130025-35-3
• MDL Number: MFCD06799351
• PubChem SID: 160973632
• PubChem CID: 3857984

CALCULATED PROPERTIES

• Acid pKa: 11.408001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.709322
• LogD (pH = 7.4): 2.70928
• Log P: 2.7093227
• Molar Refractivity: 36.4572 cm^3
• Polarizability: 13.675821 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-59°C/15mm

Safety Information

• TSCA Listed: false