methyl 5-bromo-2,4-dihydroxybenzoate

• ChemBase ID: 799250
• Molecular Formular: C8H7BrO4
• Molecular Mass: 247.04278
• Monoisotopic Mass: 245.9527707
• SMILES: c1(C(=O)OC)c(cc(c(c1)Br)O)O
• Canonical SMILES: COC(=O)c1cc(Br)c(cc1O)O
• InChI: InChI=1S/C8H7BrO4/c1-13-8(12)4-2-5(9)7(11)3-6(4)10/h2-3,10-11H,1H3
• InChIKey: MZVFWDFRPKIOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2,4-dihydroxybenzoate
• IUPAC Traditional name: methyl 5-bromo-2,4-dihydroxybenzoate
• Synonyms: methyl 5-bromo-2,4-dihydroxybenzoate

Database IDs

• CAS Number: 98437-43-5

CALCULATED PROPERTIES

• Acid pKa: 7.277848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7812197
• LogD (pH = 7.4): 2.4259298
• Log P: 2.7883449
• Molar Refractivity: 49.6679 cm^3
• Polarizability: 19.040245 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%