4,4,5,5,5-pentafluoropentan-1-ol

• ChemBase ID: 6774
• Molecular Formular: C5H7F5O
• Molecular Mass: 178.100496
• Monoisotopic Mass: 178.04170594
• SMILES: C(C(CCCO)(F)F)(F)(F)F
• Canonical SMILES: OCCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C5H7F5O/c6-4(7,2-1-3-11)5(8,9)10/h11H,1-3H2
• InChIKey: QROUUECTKRZFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,5-pentafluoropentan-1-ol
• IUPAC Traditional name: 4,4,5,5,5-pentafluoropentan-1-ol
• Synonyms: 4,4,5,5,5-Pentafluoro-1-pentanol; 4,4,5,5,5-Pentafluoro-1-pentanol; 5-Hydroxy-1,1,1,2,2-pentafluoropentane; 3-(Perfluoroethyl)propan-1-ol; 4,4,5,5,5-Pentafluoropentan-1-ol; 4,4,5,5,5-Pentafluoropentanol; 4,4,5,5,5-Pentafluoro-1-pentanol; 4,4,5,5,5-Pentafluoropentanol; 4,4,5,5,5-五氟-1-戊醇; 4,4,5,5,5-五氟戊醇

Database IDs

• CAS Number: 148043-73-6
• EC Number: 421-360-9
• MDL Number: MFCD00153224
• PubChem SID: 24878519; 160970081
• PubChem CID: 547967

CALCULATED PROPERTIES

• Acid pKa: 15.963685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4857829
• LogD (pH = 7.4): 1.4857829
• Log P: 1.4857829
• Molar Refractivity: 27.9998 cm^3
• Polarizability: 10.225439 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Oil
• Boiling Point: 134-135°C; 135°C; 62-64 °C/35 mmHg(lit.); 62-64°C/35mm
• Flash Point: 143.6 °F; 62 °C; 63°C; 63°C(145°F)
• Density: 1.35; 1.35 g/mL at 25 °C(lit.); 1.350
• Refractive Index: 1.3340; n20/D 1.33(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: FLAMMABLE; Harmful
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 22-52/53; 36
• Safety Statements: 23-61; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H227-H402-H412; H319
• GHS Precautionary statements: P261-P273; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 94%; 95%
• Linear Formula: CF3CF2(CH2)3OH

DETAILS

Sigma Aldrich - 541133

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - P270325

An intermediate in the preparation of pentafluoropentane-1-thiol: an important chain of anti-breast cancer agents.

REFERENCES

• By Li, X. et al.: Tetrahedron Lett., 35, 9141 (1994)