2-(3-ethylphenoxy)acetic acid

• ChemBase ID: 32190
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(COc1cc(ccc1)CC)O
• Canonical SMILES: CCc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-8-4-3-5-9(6-8)13-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: UPXZHPLISDBGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethylphenoxy)acetic acid
• IUPAC Traditional name: M-ethylphenoxyacetic acid
• Synonyms: 2-(3-Ethylphenoxy)acetic acid; (3-Ethyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 1878-51-9
• MDL Number: MFCD03980935
• PubChem SID: 160995497
• PubChem CID: 2437245

CALCULATED PROPERTIES

• Acid pKa: 3.9620347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7055839
• LogD (pH = 7.4): -0.9288915
• Log P: 2.2515478
• Molar Refractivity: 48.248 cm^3
• Polarizability: 18.813948 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%