(5-bromo-4-methylthiophen-2-yl)boronic acid

• ChemBase ID: 290388
• Molecular Formular: C5H6BBrO2S
• Molecular Mass: 220.87994
• Monoisotopic Mass: 219.93649283
• SMILES: Cc1c(Br)sc(B(O)O)c1
• Canonical SMILES: OB(c1cc(c(s1)Br)C)O
• InChI: InChI=1S/C5H6BBrO2S/c1-3-2-4(6(8)9)10-5(3)7/h2,8-9H,1H3
• InChIKey: UOYBEXPZKLEGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-4-methylthiophen-2-yl)boronic acid
• IUPAC Traditional name: 5-bromo-4-methylthiophen-2-ylboronic acid
• Synonyms: (5-Bromo-4-methylthiophen-2-yl)boronic acid

Database IDs

• CAS Number: 1217501-16-0
• PubChem SID: 180675919
• PubChem CID: 46739772

CALCULATED PROPERTIES

• Acid pKa: 7.90947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4155207
• LogD (pH = 7.4): 2.3006036
• Log P: 2.4172
• Molar Refractivity: 38.6931 cm^3
• Polarizability: 17.001226 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%