1,3-diethyl 2-(2,4,6-trifluorophenyl)propanedioate

• ChemBase ID: 93639
• Molecular Formular: C13H13F3O4
• Molecular Mass: 290.2351296
• Monoisotopic Mass: 290.07659356
• SMILES: Fc1cc(cc(c1C(C(=O)OCC)C(=O)OCC)F)F
• Canonical SMILES: CCOC(=O)C(c1c(F)cc(cc1F)F)C(=O)OCC
• InChI: InChI=1S/C13H13F3O4/c1-3-19-12(17)11(13(18)20-4-2)10-8(15)5-7(14)6-9(10)16/h5-6,11H,3-4H2,1-2H3
• InChIKey: VCCISIBKCNTCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2,4,6-trifluorophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2,4,6-trifluorophenyl)propanedioate
• Synonyms: Diethyl 2-(2,4,6-trifluorophenyl)propane-1,3-dioate; Diethyl 2-(2,4,6-trifluorophenyl)malonate; (2,4,6-Trifluorophenyl)malonic acid diethyl ester; Diethyl (2,4,6-trifluorophenyl)malonate; 2,4,6-三氟苯基丙二酸二乙酯

Database IDs

• CAS Number: 262609-07-4
• MDL Number: MFCD04039210
• PubChem SID: 162080324
• PubChem CID: 2782662

CALCULATED PROPERTIES

• Acid pKa: 8.826024
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7789779
• LogD (pH = 7.4): 2.763207
• Log P: 2.779183
• Molar Refractivity: 63.3419 cm^3
• Polarizability: 24.11938 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49°C; 46-49°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%