3-ethoxy-2-fluoro-3-oxopropanoic acid

• ChemBase ID: 245552
• Molecular Formular: C5H7FO4
• Molecular Mass: 150.1050832
• Monoisotopic Mass: 150.03283692
• SMILES: C(C(=O)O)(C(=O)OCC)F
• Canonical SMILES: CCOC(=O)C(C(=O)O)F
• InChI: InChI=1S/C5H7FO4/c1-2-10-5(9)3(6)4(7)8/h3H,2H2,1H3,(H,7,8)
• InChIKey: MBHUWFBTQONAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-fluoro-3-oxopropanoic acid
• IUPAC Traditional name: 3-ethoxy-2-fluoro-3-oxopropanoic acid
• Synonyms: 3-ethoxy-2-fluoro-3-oxopropanoic acid

Database IDs

• MDL Number: MFCD20640383
• PubChem SID: 164301462
• PubChem CID: 13350490

CALCULATED PROPERTIES

• Acid pKa: 3.2194366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9114969
• LogD (pH = 7.4): -3.0944424
• Log P: 0.34751806
• Molar Refractivity: 28.1516 cm^3
• Polarizability: 11.317324 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.425

Product Information

• Purity: 95%