pentafluoro(2H2)propan-1-ol

• ChemBase ID: 134906
• Molecular Formular: C3H3F5O
• Molecular Mass: 150.047336
• Monoisotopic Mass: 150.01040582
• SMILES: C(C(C(F)(F)F)(F)F)O
• Canonical SMILES: OCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2
• InChIKey: PSQZJKGXDGNDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoro(^2H₂)propan-1-ol
• IUPAC Traditional name: pentafluoro(^2H₂)propan-1-ol
• Synonyms: 2,2,3,3,3-Pentafluoropropan-d2-ol; 2,2,3,3,3-五氟丙醇-d2

Database IDs

• MDL Number: MFCD04118264
• PubChem SID: 162229182
• PubChem CID: 71308974

CALCULATED PROPERTIES

• Acid pKa: 12.524556
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1371619
• LogD (pH = 7.4): 1.1371586
• Log P: 1.1371619
• Molar Refractivity: 18.3794 cm^3
• Polarizability: 6.93186 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 152.02 by atom % calculation
• Linear Formula: CF3CF2CD2OH

DETAILS

Sigma Aldrich - 614696

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.