2-(4,5-dibromo-2-methoxyphenoxy)acetic acid

• ChemBase ID: 21808
• Molecular Formular: C9H8Br2O4
• Molecular Mass: 339.96542
• Monoisotopic Mass: 337.87893274
• SMILES: c1c(c(cc(c1Br)Br)OC)OCC(=O)O
• Canonical SMILES: COc1cc(Br)c(cc1OCC(=O)O)Br
• InChI: InChI=1S/C9H8Br2O4/c1-14-7-2-5(10)6(11)3-8(7)15-4-9(12)13/h2-3H,4H2,1H3,(H,12,13)
• InChIKey: RUHTXCNDIRSPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dibromo-2-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 4,5-dibromo-2-methoxyphenoxyacetic acid
• Synonyms: 2-(4,5-Dibromo-2-methoxyphenoxy)acetic acid

Database IDs

• MDL Number: MFCD03109881
• PubChem SID: 160985115
• PubChem CID: 729923

CALCULATED PROPERTIES

• Acid pKa: 1.9789253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5509602
• LogD (pH = 7.4): -0.85053873
• Log P: 2.6733918
• Molar Refractivity: 60.3146 cm^3
• Polarizability: 23.88461 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false