ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-3-oxobutanoate

• ChemBase ID: 40063
• Molecular Formular: C13H14ClFO3
• Molecular Mass: 272.6998632
• Monoisotopic Mass: 272.06155021
• SMILES: C(Cc1c(F)cccc1Cl)(C(=O)OCC)C(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H14ClFO3/c1-3-18-13(17)9(8(2)16)7-10-11(14)5-4-6-12(10)15/h4-6,9H,3,7H2,1-2H3
• InChIKey: SGOJPVRMUVLHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-3-oxobutanoate
• Synonyms: Ethyl 2-(2-chloro-6-fluorobenzyl)-3-oxobutanoate

Database IDs

• MDL Number: MFCD00052428
• PubChem SID: 162044826
• PubChem CID: 2767740

CALCULATED PROPERTIES

• Acid pKa: 11.31474
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6026485
• LogD (pH = 7.4): 3.6025968
• Log P: 3.3693159
• Molar Refractivity: 66.3483 cm^3
• Polarizability: 25.692278 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C @ 0.1mBar; 110°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%