2,2-difluoropent-4-enoic acid

• ChemBase ID: 22313
• Molecular Formular: C5H6F2O2
• Molecular Mass: 136.0967464
• Monoisotopic Mass: 136.03358587
• SMILES: O=C(O)C(CC=C)(F)F
• Canonical SMILES: C=CCC(C(=O)O)(F)F
• InChI: InChI=1S/C5H6F2O2/c1-2-3-5(6,7)4(8)9/h2H,1,3H2,(H,8,9)
• InChIKey: LHOKYUDUAYXFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoropent-4-enoic acid
• IUPAC Traditional name: 2,2-difluoropent-4-enoic acid
• Synonyms: 2,2-Difluoropent-4-enoic acid; 2,2-Difluoro-4-pentenoic acid; 2,2-二氟-4-戊烯酸

Database IDs

• CAS Number: 55039-89-9
• MDL Number: MFCD09800642
• PubChem SID: 160985620
• PubChem CID: 11954656

CALCULATED PROPERTIES

• Acid pKa: 2.8765419
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1279225
• LogD (pH = 7.4): -2.0417993
• Log P: 1.4457389
• Molar Refractivity: 26.8999 cm^3
• Polarizability: 9.987158 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-58°C/3mm; 56-58°C/3mm; 73°C/11mm
• Flash Point: 55°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%