(3-bromo-2-methoxyphenyl)boronic acid

• ChemBase ID: 290149
• Molecular Formular: C7H8BBrO3
• Molecular Mass: 230.85162
• Monoisotopic Mass: 229.97498652
• SMILES: COc1c(cccc1Br)B(O)O
• Canonical SMILES: COc1c(Br)cccc1B(O)O
• InChI: InChI=1S/C7H8BBrO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,10-11H,1H3
• InChIKey: KSYYRNDZOSXTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-methoxyphenylboronic acid
• Synonyms: (3-Bromo-2-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 352525-80-5
• MDL Number: MFCD18968533
• PubChem SID: 180675680
• PubChem CID: 53425517

CALCULATED PROPERTIES

• Acid pKa: 8.346723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1782856
• LogD (pH = 7.4): 2.132619
• Log P: 2.1789
• Molar Refractivity: 44.6895 cm^3
• Polarizability: 18.953604 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%