2,2,3,3,3-pentafluoro-1-methoxypropan-1-ol

• ChemBase ID: 97579
• Molecular Formular: C4H5F5O2
• Molecular Mass: 180.073316
• Monoisotopic Mass: 180.0209705
• SMILES: O(C(C(C(F)(F)F)(F)F)O)C
• Canonical SMILES: COC(C(C(F)(F)F)(F)F)O
• InChI: InChI=1S/C4H5F5O2/c1-11-2(10)3(5,6)4(7,8)9/h2,10H,1H3
• InChIKey: FHGKXFQZUUSHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,3-pentafluoro-1-methoxypropan-1-ol
• IUPAC Traditional name: 2,2,3,3,3-pentafluoro-1-methoxypropan-1-ol
• Synonyms: PENTAFLUORO PROPIONALDEHYDE METHYLHEMIACETAL; 1-Methoxy-1H-perfluoropropan-1-ol; Pentafluoropropionaldehyde methyl hemiacetal; Pentafluoropropanal methyl hemiacetal

Database IDs

• CAS Number: 59872-84-3
• MDL Number: MFCD00039254
• PubChem SID: 162084178
• PubChem CID: 108404

CALCULATED PROPERTIES

• Acid pKa: 9.546337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4160254
• LogD (pH = 7.4): 1.4129779
• Log P: 1.4160645
• Molar Refractivity: 24.1605 cm^3
• Polarizability: 9.391923 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

MP Biomedicals - 05225453

MP Biomedicals Rare Chemical collection