2-[4-(3-chlorobenzoyl)phenoxy]-2-methylpropanoic acid

• ChemBase ID: 164107
• Molecular Formular: C17H15ClO4
• Molecular Mass: 318.7516
• Monoisotopic Mass: 318.06588664
• SMILES: c1(cccc(c1)C(=O)c1ccc(cc1)OC(C)(C)C(=O)O)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-8-6-11(7-9-14)15(19)12-4-3-5-13(18)10-12/h3-10H,1-2H3,(H,20,21)
• InChIKey: JIWVJAFWQBLUTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-chlorobenzoyl)phenoxy]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[4-(3-chlorobenzoyl)phenoxy]-2-methylpropanoic acid
• Synonyms: 2-[4-(3-Chlorobenzoyl)phenoxy]-2-methylpropanoic Acid; LF 406; 3-Chloro Fenofibric Acid

Database IDs

• CAS Number: 60012-96-6
• PubChem SID: 162258242
• PubChem CID: 3042583

CALCULATED PROPERTIES

• Acid pKa: 3.0751967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9649066
• LogD (pH = 7.4): 0.89353067
• Log P: 4.3584857
• Molar Refractivity: 83.1933 cm^3
• Polarizability: 32.415565 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 94-97°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C364680

An impurity of Fenofibric Acid (F248650).

REFERENCES

• Stillinger, F.H., et al.: Science, 267, 1935 (1995)