7-(4-fluorophenyl)-4,7-dioxoheptanoic acid

• ChemBase ID: 13119
• Molecular Formular: C13H13FO4
• Molecular Mass: 252.2383232
• Monoisotopic Mass: 252.07978712
• SMILES: c1c(ccc(c1)C(=O)CCC(=O)CCC(=O)O)F
• Canonical SMILES: O=C(c1ccc(cc1)F)CCC(=O)CCC(=O)O
• InChI: InChI=1S/C13H13FO4/c14-10-3-1-9(2-4-10)12(16)7-5-11(15)6-8-13(17)18/h1-4H,5-8H2,(H,17,18)
• InChIKey: KMZDIGSNWYUHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-fluorophenyl)-4,7-dioxoheptanoic acid
• IUPAC Traditional name: 7-(4-fluorophenyl)-4,7-dioxoheptanoic acid
• Synonyms: 7-(4-Fluoro-phenyl)-4,7-dioxo-heptanoic acid

Database IDs

• CAS Number: 1566-06-9
• MDL Number: MFCD03119616
• PubChem SID: 160976426
• PubChem CID: 1989460

CALCULATED PROPERTIES

• Acid pKa: 3.744065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10328615
• LogD (pH = 7.4): -1.6342337
• Log P: 1.6529462
• Molar Refractivity: 62.0149 cm^3
• Polarizability: 23.631271 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false