1,4-dimethyl 2,2,3,3-tetrafluorobutanedioate

• ChemBase ID: 9775
• Molecular Formular: C6H6F4O4
• Molecular Mass: 218.1030528
• Monoisotopic Mass: 218.02022155
• SMILES: O=C(OC)C(C(C(=O)OC)(F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(=O)OC)(F)F)(F)F
• InChI: InChI=1S/C6H6F4O4/c1-13-3(11)5(7,8)6(9,10)4(12)14-2/h1-2H3
• InChIKey: RMXAYQBUNVSEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2,2,3,3-tetrafluorobutanedioate
• IUPAC Traditional name: 1,4-dimethyl 2,2,3,3-tetrafluorobutanedioate
• Synonyms: Dimethyl tetrafluorosuccinate 98%; Dimethyl tetrafluorosuccinate

Database IDs

• CAS Number: 356-36-5
• MDL Number: MFCD00043947
• PubChem SID: 160973082
• PubChem CID: 2737124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.429322
• LogD (pH = 7.4): 1.429322
• Log P: 1.429322
• Molar Refractivity: 33.3128 cm^3
• Polarizability: 13.302063 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 177°C; 177-178°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%