2-(5-formyl-2-methoxyphenoxy)-2-phenylacetic acid

• ChemBase ID: 41961
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: O(c1c(ccc(c1)C=O)OC)C(C(=O)O)c1ccccc1
• Canonical SMILES: O=Cc1ccc(c(c1)OC(c1ccccc1)C(=O)O)OC
• InChI: InChI=1S/C16H14O5/c1-20-13-8-7-11(10-17)9-14(13)21-15(16(18)19)12-5-3-2-4-6-12/h2-10,15H,1H3,(H,18,19)
• InChIKey: UPXUEIMEVCVCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-formyl-2-methoxyphenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 5-formyl-2-methoxyphenoxy(phenyl)acetic acid
• Synonyms: 2-(5-Formyl-2-methoxyphenoxy)-2-phenylacetic acid

Database IDs

• CAS Number: 885949-43-9
• MDL Number: MFCD06411628
• PubChem SID: 162046724
• PubChem CID: 2764200

CALCULATED PROPERTIES

• Acid pKa: 3.2265885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5325387
• LogD (pH = 7.4): -0.65582824
• Log P: 2.7848184
• Molar Refractivity: 76.0109 cm^3
• Polarizability: 29.221888 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

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

Product Information

• Purity: > 95%; >95%