2-(2-bromo-4-ethylphenoxy)acetic acid

• ChemBase ID: 21713
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(OCC(=O)O)ccc(c1)CC)Br
• Canonical SMILES: CCc1ccc(c(c1)Br)OCC(=O)O
• InChI: InChI=1S/C10H11BrO3/c1-2-7-3-4-9(8(11)5-7)14-6-10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
• InChIKey: AWXJDESUOGJGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-ethylphenoxy)acetic acid
• IUPAC Traditional name: 2-bromo-4-ethylphenoxyacetic acid
• Synonyms: 2-(2-Bromo-4-ethylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD03488754
• PubChem SID: 160985020
• PubChem CID: 693155

CALCULATED PROPERTIES

• Acid pKa: 2.888859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4575832
• LogD (pH = 7.4): -0.4660894
• Log P: 3.0203006
• Molar Refractivity: 55.8708 cm^3
• Polarizability: 21.72551 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false