methyl 3,3-difluoroprop-2-enoate

• ChemBase ID: 94109
• Molecular Formular: C4H4F2O2
• Molecular Mass: 122.0701664
• Monoisotopic Mass: 122.01793581
• SMILES: O(C)C(=O)C=C(F)F
• Canonical SMILES: COC(=O)C=C(F)F
• InChI: InChI=1S/C4H4F2O2/c1-8-4(7)2-3(5)6/h2H,1H3
• InChIKey: WBCCJQXKXZNHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3-difluoroprop-2-enoate
• IUPAC Traditional name: methyl 3,3-difluoroprop-2-enoate
• Synonyms: Methyl 3,3-difluoroacrylate

Database IDs

• CAS Number: 406-05-3
• MDL Number: MFCD07772050
• PubChem SID: 162080764
• PubChem CID: 12698018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0913246
• LogD (pH = 7.4): 1.0913246
• Log P: 1.0913246
• Molar Refractivity: 33.1901 cm^3
• Polarizability: 8.453997 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant