2-(4-ethoxyphenoxy)acetic acid

• ChemBase ID: 231452
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(COc1ccc(cc1)OCC)O
• Canonical SMILES: CCOc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C10H12O4/c1-2-13-8-3-5-9(6-4-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: NSVKLONIKJVUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-ethoxyphenoxyacetic acid
• Synonyms: (4-ethoxyphenoxy)acetic acid; (4-Ethoxy-phenoxy)-acetic acid

Database IDs

• CAS Number: 5327-91-3
• MDL Number: MFCD03419318
• PubChem SID: 164287362
• PubChem CID: 79233

CALCULATED PROPERTIES

• Acid pKa: 3.2777178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7112849
• LogD (pH = 7.4): -1.938031
• Log P: 1.4926945
• Molar Refractivity: 49.8176 cm^3
• Polarizability: 19.596876 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%