5-bromo-4,4,5,5-tetrafluoropentanoic acid

• ChemBase ID: 57331
• Molecular Formular: C5H5BrF4O2
• Molecular Mass: 252.9896128
• Monoisotopic Mass: 251.94090428
• SMILES: BrC(F)(C(CCC(=O)O)(F)F)F
• Canonical SMILES: OC(=O)CCC(C(Br)(F)F)(F)F
• InChI: InChI=1S/C5H5BrF4O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H2,(H,11,12)
• InChIKey: OIIFPRVLJLLMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,4,5,5-tetrafluoropentanoic acid
• IUPAC Traditional name: 5-bromo-4,4,5,5-tetrafluoropentanoic acid
• Synonyms: 5-Bromo-4,4,5,5-tetrafluoropentanoic acid; 5-Bromo-4,4,5,5-tetrafluorovaleric acid; 5-Bromo-4,4,5,5-tetrafluoropentanoic acid 97%

Database IDs

• CAS Number: 234443-22-2
• MDL Number: MFCD00153717
• PubChem SID: 162062094
• PubChem CID: 2736377

CALCULATED PROPERTIES

• Acid pKa: 2.9395282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5580813
• LogD (pH = 7.4): -1.5220654
• Log P: 1.9592791
• Molar Refractivity: 35.3798 cm^3
• Polarizability: 13.56434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-37°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false