2-(2-ethoxyphenoxy)benzoic acid

• ChemBase ID: 286445
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(c(Oc2c(OCC)cccc2)cccc1)C(=O)O
• Canonical SMILES: CCOc1ccccc1Oc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14O4/c1-2-18-13-9-5-6-10-14(13)19-12-8-4-3-7-11(12)15(16)17/h3-10H,2H2,1H3,(H,16,17)
• InChIKey: RFTUVUFIWSPYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenoxy)benzoic acid
• IUPAC Traditional name: 2-(2-ethoxyphenoxy)benzoic acid
• Synonyms: 2-(2-ethoxyphenoxy)benzoic acid

Database IDs

• MDL Number: MFCD12553798
• PubChem SID: 180671976
• PubChem CID: 28605062

CALCULATED PROPERTIES

• Acid pKa: 3.59125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4264553
• LogD (pH = 7.4): -0.015820319
• Log P: 3.3302526
• Molar Refractivity: 70.7668 cm^3
• Polarizability: 27.343502 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.651

Product Information

• Purity: 95%