1,4-bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate

• ChemBase ID: 97550
• Molecular Formular: C9H8F6O4
• Molecular Mass: 294.1478392
• Monoisotopic Mass: 294.03267806
• SMILES: O(CC(F)(F)F)C(=O)CC(=C)C(=O)OCC(F)(F)F
• Canonical SMILES: O=C(CC(=C)C(=O)OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C9H8F6O4/c1-5(7(17)19-4-9(13,14)15)2-6(16)18-3-8(10,11)12/h1-4H2
• InChIKey: IRXUFAGEXMCXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate
• IUPAC Traditional name: 1,4-bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate
• Synonyms: Itaconic acid bis(2,2,2-trifluoroethyl)ester; Bis(2,2,2-trifluoroethyl) itaconate

Database IDs

• CAS Number: 104534-96-5
• MDL Number: MFCD00078403
• PubChem SID: 162084157
• PubChem CID: 2736090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4881387
• LogD (pH = 7.4): 2.4881387
• Log P: 2.4881387
• Molar Refractivity: 48.3533 cm^3
• Polarizability: 18.282948 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant