methyl 3,5-dibromo-2,4-dihydroxybenzoate

• ChemBase ID: 293288
• Molecular Formular: C8H6Br2O4
• Molecular Mass: 325.93884
• Monoisotopic Mass: 323.86328267
• SMILES: O=C(OC)c1cc(Br)c(O)c(Br)c1O
• Canonical SMILES: COC(=O)c1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C8H6Br2O4/c1-14-8(13)3-2-4(9)7(12)5(10)6(3)11/h2,11-12H,1H3
• InChIKey: QRNWLIBAWZHZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dibromo-2,4-dihydroxybenzoate
• IUPAC Traditional name: methyl 3,5-dibromo-2,4-dihydroxybenzoate
• Synonyms: 3,5-Dibromo-2,4-dihydroxybenzoic acid methyl ester; Methyl 3,5-dibromo-2,4-dihydroxybenzoate

Database IDs

• CAS Number: 885279-78-7
• MDL Number: MFCD08059230
• PubChem SID: 180678819
• PubChem CID: 53407677

CALCULATED PROPERTIES

• Acid pKa: 5.972144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4321854
• LogD (pH = 7.4): 2.1879547
• Log P: 3.5570974
• Molar Refractivity: 57.2907 cm^3
• Polarizability: 22.202293 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%