2-(3-ethoxyphenoxy)acetic acid

• ChemBase ID: 18587
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(COc1cc(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C10H12O4/c1-2-13-8-4-3-5-9(6-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: BVRYXSIGNDFPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxyphenoxy)acetic acid
• IUPAC Traditional name: 3-ethoxyphenoxyacetic acid
• Synonyms: (3-Ethoxy-phenoxy)-acetic acid

Database IDs

• MDL Number: MFCD06823834
• PubChem SID: 160981894
• PubChem CID: 236124

CALCULATED PROPERTIES

• Acid pKa: 3.5375245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4628765
• LogD (pH = 7.4): -1.8711413
• Log P: 1.4926945
• Molar Refractivity: 49.8176 cm^3
• Polarizability: 19.59776 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false