1,3-diethyl 2-(2-chloro-6-fluorophenyl)propanedioate

• ChemBase ID: 93634
• Molecular Formular: C13H14ClFO4
• Molecular Mass: 288.6992632
• Monoisotopic Mass: 288.05646483
• SMILES: Fc1cccc(c1C(C(=O)OCC)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(c1c(F)cccc1Cl)C(=O)OCC
• InChI: InChI=1S/C13H14ClFO4/c1-3-18-12(16)11(13(17)19-4-2)10-8(14)6-5-7-9(10)15/h5-7,11H,3-4H2,1-2H3
• InChIKey: CYTSAIIWPRPCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-chloro-6-fluorophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-chloro-6-fluorophenyl)propanedioate
• Synonyms: Diethyl 2-(2-chloro-6-fluorophenyl)propane-1,3-dioate; Diethyl 2-(2-chloro-6-fluorophenyl)malonate

Database IDs

• CAS Number: 190521-88-1
• MDL Number: MFCD04039206
• PubChem SID: 162080319
• PubChem CID: 2782658

CALCULATED PROPERTIES

• Acid pKa: 3.4536538
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0771103
• LogD (pH = 7.4): -0.029902235
• Log P: 3.0978236
• Molar Refractivity: 67.7139 cm^3
• Polarizability: 26.443623 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant