2-(2-ethoxy-4-methylphenoxy)acetic acid

• ChemBase ID: 17712
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(c(ccc(c1)C)OCC(=O)O)OCC
• Canonical SMILES: CCOc1cc(C)ccc1OCC(=O)O
• InChI: InChI=1S/C11H14O4/c1-3-14-10-6-8(2)4-5-9(10)15-7-11(12)13/h4-6H,3,7H2,1-2H3,(H,12,13)
• InChIKey: NZXAPIHNEMOXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-4-methylphenoxy)acetic acid
• IUPAC Traditional name: 2-ethoxy-4-methylphenoxyacetic acid
• Synonyms: (2-Ethoxy-4-methyl-phenoxy)-acetic acid

Database IDs

• MDL Number: MFCD07186531
• PubChem SID: 160981019
• PubChem CID: 3164146

CALCULATED PROPERTIES

• Acid pKa: 3.6955693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2030287
• LogD (pH = 7.4): -1.3011371
• Log P: 2.006116
• Molar Refractivity: 54.8588 cm^3
• Polarizability: 21.355656 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