1,3-dimethyl 2,2-difluoropropanedioate

• ChemBase ID: 16256
• Molecular Formular: C5H6F2O4
• Molecular Mass: 168.0955464
• Monoisotopic Mass: 168.02341511
• SMILES: O=C(C(C(=O)OC)(F)F)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)(F)F
• InChI: InChI=1S/C5H6F2O4/c1-10-3(8)5(6,7)4(9)11-2/h1-2H3
• InChIKey: NHTZDSRSPCFQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2,2-difluoropropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2,2-difluoropropanedioate
• Synonyms: Dimethyl difluoromalonate

Database IDs

• CAS Number: 379-95-3
• MDL Number: MFCD00516931
• PubChem SID: 160979563
• PubChem CID: 73945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.72867924
• LogD (pH = 7.4): 0.72867924
• Log P: 0.72867924
• Molar Refractivity: 28.6448 cm^3
• Polarizability: 11.513594 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%