4-bromo-2,5-dimethoxyphenol

• ChemBase ID: 811454
• Molecular Formular: C8H9BrO3
• Molecular Mass: 233.05926
• Monoisotopic Mass: 231.97350615
• SMILES: c1(c(cc(c(c1)OC)Br)OC)O
• Canonical SMILES: COc1cc(Br)c(cc1O)OC
• InChI: InChI=1S/C8H9BrO3/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4,10H,1-2H3
• InChIKey: TWVRLQJDDKMDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dimethoxyphenol
• IUPAC Traditional name: 4-bromo-2,5-dimethoxyphenol
• Synonyms: 4-BROMO-2,5-DIMETHOXY-PHENOL

Database IDs

• CAS Number: 557757-32-1

CALCULATED PROPERTIES

• Acid pKa: 9.438792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.123041
• LogD (pH = 7.4): 2.119165
• Log P: 2.1230905
• Molar Refractivity: 48.5881 cm^3
• Polarizability: 18.917973 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%