4,5,5-trifluoropent-4-enoic acid

• ChemBase ID: 12171
• Molecular Formular: C5H5F3O2
• Molecular Mass: 154.0872096
• Monoisotopic Mass: 154.02416406
• SMILES: OC(=O)CCC(=C(F)F)F
• Canonical SMILES: OC(=O)CCC(=C(F)F)F
• InChI: InChI=1S/C5H5F3O2/c6-3(5(7)8)1-2-4(9)10/h1-2H2,(H,9,10)
• InChIKey: YWHZHTHRRXAUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5-trifluoropent-4-enoic acid
• IUPAC Traditional name: 4,5,5-trifluoropent-4-enoic acid
• Synonyms: 4,5,5-Trifluoropent-4-enoic acid; 4,5,5-Trifluoropent-4-enoic acid 97%

Database IDs

• CAS Number: 110003-22-0
• MDL Number: MFCD00156072
• PubChem SID: 160975478
• PubChem CID: 2782447

CALCULATED PROPERTIES

• Acid pKa: 3.3611832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.263642
• LogD (pH = 7.4): -2.5514019
• Log P: 0.86100227
• Molar Refractivity: 37.9281 cm^3
• Polarizability: 10.005409 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 97%