5-bromo-4,4,5,5-tetrafluoropentan-1-ol

• ChemBase ID: 94288
• Molecular Formular: C5H7BrF4O
• Molecular Mass: 239.0060928
• Monoisotopic Mass: 237.96163972
• SMILES: BrC(F)(F)C(F)(F)CCCO
• Canonical SMILES: OCCCC(C(Br)(F)F)(F)F
• InChI: InChI=1S/C5H7BrF4O/c6-5(9,10)4(7,8)2-1-3-11/h11H,1-3H2
• InChIKey: SFZAVKMARQFPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,4,5,5-tetrafluoropentan-1-ol
• IUPAC Traditional name: 5-bromo-4,4,5,5-tetrafluoropentan-1-ol
• Synonyms: 5-Bromo-4,4,5,5-tetrafluoropentan-1-ol 97%

Database IDs

• CAS Number: 222725-20-4
• MDL Number: MFCD00153718
• PubChem SID: 162080942
• PubChem CID: 2736379

CALCULATED PROPERTIES

• Acid pKa: 15.963804
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8428422
• LogD (pH = 7.4): 1.8428422
• Log P: 1.8428422
• Molar Refractivity: 35.6431 cm^3
• Polarizability: 13.40677 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant