2-(2,2,2-trifluoroethyl)hexane-1,1-diol

• ChemBase ID: 11869
• Molecular Formular: C8H15F3O2
• Molecular Mass: 200.1987096
• Monoisotopic Mass: 200.10241438
• SMILES: C(C(CC(F)(F)F)CCCC)(O)O
• Canonical SMILES: CCCCC(C(O)O)CC(F)(F)F
• InChI: InChI=1S/C8H15F3O2/c1-2-3-4-6(7(12)13)5-8(9,10)11/h6-7,12-13H,2-5H2,1H3
• InChIKey: ZAEIQOLUTRNIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethyl)hexane-1,1-diol
• IUPAC Traditional name: 2-(2,2,2-trifluoroethyl)hexane-1,1-diol
• Synonyms: n-Butyl 2,2,2-trifluoroethylacetaldehyde acetal

Database IDs

• CAS Number: 2925-42-0
• MDL Number: MFCD03094109
• PubChem SID: 160975176
• PubChem CID: 3857032

CALCULATED PROPERTIES

• Acid pKa: 12.180732
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2155876
• LogD (pH = 7.4): 2.2155805
• Log P: 2.2155876
• Molar Refractivity: 42.2779 cm^3
• Polarizability: 16.189878 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-144°C/751mm
• Refractive Index: 1.3624

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 95%