2-(2-ethylphenoxy)acetic acid

• ChemBase ID: 228300
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(COc1c(CC)cccc1)O
• Canonical SMILES: CCc1ccccc1OCC(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-8-5-3-4-6-9(8)13-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: DIJUOSYHQYABQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylphenoxy)acetic acid
• IUPAC Traditional name: O-ethyl phenoxyacetic acid
• Synonyms: (2-Ethyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 1798-03-4
• MDL Number: MFCD03152495
• PubChem SID: 164284210
• PubChem CID: 348579

CALCULATED PROPERTIES

• Acid pKa: 3.975201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7182427
• LogD (pH = 7.4): -0.9215731
• Log P: 2.2515478
• Molar Refractivity: 48.248 cm^3
• Polarizability: 18.814802 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%