(2,5-dibromo-4-methoxyphenyl)boronic acid

• ChemBase ID: 291053
• Molecular Formular: C7H7BBr2O3
• Molecular Mass: 309.74768
• Monoisotopic Mass: 307.88549848
• SMILES: COc1c(Br)cc(B(O)O)c(Br)c1
• Canonical SMILES: COc1cc(Br)c(cc1Br)B(O)O
• InChI: InChI=1S/C7H7BBr2O3/c1-13-7-3-5(9)4(8(11)12)2-6(7)10/h2-3,11-12H,1H3
• InChIKey: FCCYYRNIKBYUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dibromo-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2,5-dibromo-4-methoxyphenylboronic acid
• Synonyms: (2,5-Dibromo-4-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 1217501-37-5
• PubChem SID: 180676584
• PubChem CID: 53216334

CALCULATED PROPERTIES

• Acid pKa: 8.51892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9702866
• LogD (pH = 7.4): 2.9390352
• Log P: 2.9707
• Molar Refractivity: 52.3123 cm^3
• Polarizability: 22.044424 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%