(3E)-3,4,5,5,5-pentafluoropent-3-enoic acid

• ChemBase ID: 12063
• Molecular Formular: C5H3F5O2
• Molecular Mass: 190.068136
• Monoisotopic Mass: 190.00532044
• SMILES: C(=O)(C/C(=C(/C(F)(F)F)\F)/F)O
• Canonical SMILES: F/C(=C(\C(F)(F)F)/F)/CC(=O)O
• InChI: InChI=1S/C5H3F5O2/c6-2(1-3(11)12)4(7)5(8,9)10/h1H2,(H,11,12)/b4-2+
• InChIKey: LXLSCUIGXWSTAC-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3,4,5,5,5-pentafluoropent-3-enoic acid
• IUPAC Traditional name: (3E)-3,4,5,5,5-pentafluoropent-3-enoic acid
• Synonyms: 2-(Pentafluoropropenyl)acetate

Database IDs

• CAS Number: 53841-58-0
• MDL Number: MFCD09064910
• PubChem SID: 160975370
• PubChem CID: 28305549

CALCULATED PROPERTIES

• Acid pKa: 2.8865898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6450624
• LogD (pH = 7.4): -2.56693
• Log P: 0.9196736
• Molar Refractivity: 28.7773 cm^3
• Polarizability: 10.139686 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76°C

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 98%