2-(3-ethoxyphenyl)acetic acid

• ChemBase ID: 240931
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(Cc1cc(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-13-9-5-3-4-8(6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: HRFLULLBPLPBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxyphenyl)acetic acid
• IUPAC Traditional name: (3-ethoxyphenyl)acetic acid
• Synonyms: 2-(3-ethoxyphenyl)acetic acid

Database IDs

• MDL Number: MFCD00075781
• PubChem SID: 164296841
• PubChem CID: 4315987

CALCULATED PROPERTIES

• Acid pKa: 4.2255025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5155509
• LogD (pH = 7.4): -1.2058121
• Log P: 1.8101308
• Molar Refractivity: 48.5774 cm^3
• Polarizability: 18.886463 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%