2-(2-ethoxyphenoxy)acetic acid

• ChemBase ID: 228290
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(COc1c(OCC)cccc1)O
• Canonical SMILES: CCOc1ccccc1OCC(=O)O
• InChI: InChI=1S/C10H12O4/c1-2-13-8-5-3-4-6-9(8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: MZQTVOLNWAPPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3251-30-7
• MDL Number: MFCD01124887
• PubChem SID: 164284200
• PubChem CID: 351531

CALCULATED PROPERTIES

• Acid pKa: 3.5576582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44348454
• LogD (pH = 7.4): -1.8646566
• Log P: 1.4926945
• Molar Refractivity: 49.8176 cm^3
• Polarizability: 19.599222 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%