ethyl 2,2-difluoropent-4-enoate

• ChemBase ID: 290061
• Molecular Formular: C7H10F2O2
• Molecular Mass: 164.1499064
• Monoisotopic Mass: 164.064886
• SMILES: C=CCC(F)(F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(CC=C)(F)F
• InChI: InChI=1S/C7H10F2O2/c1-3-5-7(8,9)6(10)11-4-2/h3H,1,4-5H2,2H3
• InChIKey: YWORETBGSIWDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoropent-4-enoate
• IUPAC Traditional name: ethyl 2,2-difluoropent-4-enoate
• Synonyms: Ethyl 2,2-difluoropent-4-enoate

Database IDs

• CAS Number: 110482-96-7
• PubChem SID: 180675592
• PubChem CID: 14049931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.948441
• LogD (pH = 7.4): 1.948441
• Log P: 1.948441
• Molar Refractivity: 36.4176 cm^3
• Polarizability: 13.766818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%