2-ethoxy-2-phenylacetic acid

• ChemBase ID: 263708
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(c1ccccc1)OCC)O
• Canonical SMILES: CCOC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-13-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
• InChIKey: XBLYVSAKBBNYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-2-phenylacetic acid
• IUPAC Traditional name: ethoxy(phenyl)acetic acid
• Synonyms: 2-ethoxy-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09948905
• PubChem SID: 164319618
• PubChem CID: 272747

CALCULATED PROPERTIES

• Acid pKa: 3.9568474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3448165
• LogD (pH = 7.4): -1.2875258
• Log P: 1.8957701
• Molar Refractivity: 48.2036 cm^3
• Polarizability: 18.898888 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%