1,3-diethyl 2-(4-bromo-2-fluorobenzoyl)propanedioate

• ChemBase ID: 247869
• Molecular Formular: C14H14BrFO5
• Molecular Mass: 361.1603632
• Monoisotopic Mass: 360.00086377
• SMILES: C(=O)(C(C(=O)OCC)C(=O)OCC)c1c(cc(cc1)Br)F
• Canonical SMILES: CCOC(=O)C(C(=O)c1ccc(cc1F)Br)C(=O)OCC
• InChI: InChI=1S/C14H14BrFO5/c1-3-20-13(18)11(14(19)21-4-2)12(17)9-6-5-8(15)7-10(9)16/h5-7,11H,3-4H2,1-2H3
• InChIKey: WSYMSEUMLYZFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(4-bromo-2-fluorobenzoyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(4-bromo-2-fluorobenzoyl)propanedioate
• Synonyms: 1,3-diethyl 2-(4-bromo-2-fluorobenzoyl)propanedioate

Database IDs

• PubChem SID: 164303779
• PubChem CID: 71758329

CALCULATED PROPERTIES

• Acid pKa: 4.4201455
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9997644
• LogD (pH = 7.4): 1.0287176
• Log P: 3.0746593
• Molar Refractivity: 75.9712 cm^3
• Polarizability: 29.435709 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.736

Product Information

• Purity: 95%