ethyl 2-(4-fluorophenyl)-2-oxoacetate

• ChemBase ID: 96983
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: O=C(C(=O)c1ccc(cc1)F)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H9FO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
• InChIKey: RFKIEIUHZZILBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-fluorophenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(4-fluorophenyl)-2-oxoacetate
• Synonyms: 4-Fluoro-α-oxobenzeneacetic Acid Ethyl Ester; (p-Fluorophenyl)glyoxylic Acid Ethyl Ester; Ethyl (4-Fluorobenzoyl)formate; Ethyl p-Fluorophenylglyoxylate; Ethyl 4-Fluorophenylglyoxylate; ethyl 2-(4-fluorophenyl)-2-oxoacetate; Ethyl 4-fluorobenzoyl formate; Ethyl 4-fluorophenylglyoxylate; Ethyl (4-fluorophenyl)(oxo)acetate

Database IDs

• CAS Number: 1813-94-1
• MDL Number: MFCD01319617
• PubChem SID: 162083617
• PubChem CID: 10856390

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: 18.25178 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118°C/7mm
• Density: 1.199
• Refractive Index: 1.505
• Hydrophobicity(logP): 2.209

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%