1,3-diethyl 2,2-difluoropropanedioate

• ChemBase ID: 63549
• Molecular Formular: C7H10F2O4
• Molecular Mass: 196.1487064
• Monoisotopic Mass: 196.05471524
• SMILES: C(F)(F)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(F)F
• InChI: InChI=1S/C7H10F2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3
• InChIKey: WCRVWLHTROHXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2,2-difluoropropanedioate
• IUPAC Traditional name: 1,3-diethyl 2,2-difluoropropanedioate
• Synonyms: Diethyl 2,2-difluoromalonate; Diethyl 2,2-difluoromalonate 98%; Difluoromalonic acid diethyl ester; Diethyl difluoromalonate; 二氟丙二酸二乙酯

Database IDs

• CAS Number: 680-65-9
• EC Number: 000-000-0
• MDL Number: MFCD00221617
• Beilstein Number: 1783527
• PubChem SID: 162029288
• PubChem CID: 260648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4422952
• LogD (pH = 7.4): 1.4422952
• Log P: 1.4422952
• Molar Refractivity: 38.142 cm^3
• Polarizability: 15.030493 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C/23mm; 94-95°C/23mm
• Flash Point: 62°C
• Density: 1.179
• Refractive Index: 1.38; 1.3800

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%