2-[2-(4-chlorophenyl)acetyl]benzoic acid

• ChemBase ID: 164497
• Molecular Formular: C15H11ClO3
• Molecular Mass: 274.69904
• Monoisotopic Mass: 274.03967189
• SMILES: c1cc(c(cc1)C(=O)Cc1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)CC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)
• InChIKey: BDSINYHJZLINDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)acetyl]benzoic acid
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)acetyl]benzoic acid
• Synonyms: 2-[2-(4-Chlorophenyl)acetyl]benzoic Acid; Azelastine EP Impurity C; 2-[(4-Chlorophenyl)acetyl]benzoic Acid; 2-((4-CHLOROPHENYL)ACETYL)BENZOIC ACID

Database IDs

• CAS Number: 53242-76-5
• PubChem SID: 162258632
• PubChem CID: 104451

CALCULATED PROPERTIES

• Acid pKa: 4.1070414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2198362
• LogD (pH = 7.4): 0.5323612
• Log P: 3.6268609
• Molar Refractivity: 73.2437 cm^3
• Polarizability: 27.858122 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - C375450

2-[(4-Chlorophenyl)acetyl]benzoic Acid is an impurity of Azelastine (A808250).

REFERENCES

• Scheffler, G. et al.: Arch. Pharm., 321, 205 (1988)