2-(2-ethoxyphenyl)acetic acid

• ChemBase ID: 8330
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1ccc(c(c1)CC(=O)O)OCC
• Canonical SMILES: CCOc1ccccc1CC(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-13-9-6-4-3-5-8(9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: ABROWERIMKBDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)acetic acid
• IUPAC Traditional name: (2-ethoxyphenyl)acetic acid
• Synonyms: 2-Ethoxyphenylacetic acid

Database IDs

• CAS Number: 70289-12-2
• MDL Number: MFCD00016824
• PubChem SID: 160971637
• PubChem CID: 144397

CALCULATED PROPERTIES

• Acid pKa: 4.226855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5168273
• LogD (pH = 7.4): -1.2048746
• Log P: 1.8101308
• Molar Refractivity: 48.5774 cm^3
• Polarizability: 18.886637 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-104°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%