ethyl 4,4-difluorobut-2-enoate

• ChemBase ID: 237897
• Molecular Formular: C6H8F2O2
• Molecular Mass: 150.1233264
• Monoisotopic Mass: 150.04923594
• SMILES: C(=C\C(F)F)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/C(F)F
• InChI: InChI=1S/C6H8F2O2/c1-2-10-6(9)4-3-5(7)8/h3-5H,2H2,1H3
• InChIKey: WACKTOQGRVMXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13190452
• PubChem SID: 164293807
• PubChem CID: 16062629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5312842
• LogD (pH = 7.4): 1.5312842
• Log P: 1.5312842
• Molar Refractivity: 32.5254 cm^3
• Polarizability: 11.975001 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.001

Product Information

• Purity: 95%