2-(2,4-dibromophenoxy)propanoic acid

• ChemBase ID: 25655
• Molecular Formular: C9H8Br2O3
• Molecular Mass: 323.96602
• Monoisotopic Mass: 321.88401812
• SMILES: O(c1c(cc(cc1)Br)Br)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Br)Br)C
• InChI: InChI=1S/C9H8Br2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)
• InChIKey: BNJNLGGUPKGAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dibromophenoxy)propanoic acid
• IUPAC Traditional name: 2-(2,4-dibromophenoxy)propanoic acid
• Synonyms: 2-(2,4-Dibromophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD00020404
• PubChem SID: 160988962
• PubChem CID: 247897

CALCULATED PROPERTIES

• Acid pKa: 2.0634537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22017162
• LogD (pH = 7.4): -0.122922696
• Log P: 3.3998272
• Molar Refractivity: 58.3453 cm^3
• Polarizability: 23.095522 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false