ethyl 2-(2-fluorophenyl)-2-oxoacetate

• ChemBase ID: 52995
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: c1cc(c(cc1)C(=O)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)C(=O)c1ccccc1F
• InChI: InChI=1S/C10H9FO3/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h3-6H,2H2,1H3
• InChIKey: YMBISXZGELJNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-fluorophenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(2-fluorophenyl)-2-oxoacetate
• Synonyms: Ethyl 2-fluorobenzoylformate

Database IDs

• CAS Number: 1813-93-0
• MDL Number: MFCD09801420
• PubChem SID: 162057758
• PubChem CID: 21644544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3692248
• LogD (pH = 7.4): 2.3692248
• Log P: 2.3692248
• Molar Refractivity: 47.9898 cm^3
• Polarizability: 18.25383 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%