2-(2,6-dibromo-4-formylphenoxy)acetic acid

• ChemBase ID: 84080
• Molecular Formular: C9H6Br2O4
• Molecular Mass: 337.94954
• Monoisotopic Mass: 335.86328267
• SMILES: O(c1c(cc(cc1Br)C=O)Br)CC(=O)O
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)Br)OCC(=O)O
• InChI: InChI=1S/C9H6Br2O4/c10-6-1-5(3-12)2-7(11)9(6)15-4-8(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: ZPBGQXJHDUHMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dibromo-4-formylphenoxy)acetic acid
• IUPAC Traditional name: 2,6-dibromo-4-formylphenoxyacetic acid
• Synonyms: 2-(2,6-dibromo-4-formylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD00206965
• PubChem SID: 162071196
• PubChem CID: 2781414

CALCULATED PROPERTIES

• Acid pKa: 1.7582955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77823186
• LogD (pH = 7.4): -0.9825622
• Log P: 2.5435655
• Molar Refractivity: 60.4354 cm^3
• Polarizability: 23.311985 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true