2-(4-acetylphenoxy)-2-phenylacetic acid

• ChemBase ID: 41967
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C(C(=O)O)(Oc1ccc(C(=O)C)cc1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H14O4/c1-11(17)12-7-9-14(10-8-12)20-15(16(18)19)13-5-3-2-4-6-13/h2-10,15H,1H3,(H,18,19)
• InChIKey: BMEHMYIRXJTQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 4-acetylphenoxy(phenyl)acetic acid
• Synonyms: 2-(4-Acetylphenoxy)-2-phenylacetic acid

Database IDs

• CAS Number: 885949-44-0
• MDL Number: MFCD06411630
• PubChem SID: 162046730
• PubChem CID: 2764203

CALCULATED PROPERTIES

• Acid pKa: 3.4347548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7333309
• LogD (pH = 7.4): -0.60623044
• Log P: 2.7876348
• Molar Refractivity: 73.3665 cm^3
• Polarizability: 28.522842 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 99 °C; 96-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%