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

• ChemBase ID: 804401
• Molecular Formular: C5H6BBrO2S
• Molecular Mass: 220.87994
• Monoisotopic Mass: 219.93649283
• SMILES: B(O)(O)c1sc(c(c1)Br)C
• Canonical SMILES: OB(c1cc(c(s1)C)Br)O
• InChI: InChI=1S/C5H6BBrO2S/c1-3-4(7)2-5(10-3)6(8)9/h2,8-9H,1H3
• InChIKey: CVCCYVWSTHTZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-5-methylthiophen-2-yl)boronic acid
• IUPAC Traditional name: 4-bromo-5-methylthiophen-2-ylboronic acid
• Synonyms: 4-BROMO-5-METHYLTHIOPHENE-2-BORONIC ACID

Database IDs

• CAS Number: 154566-69-5

CALCULATED PROPERTIES

• Acid pKa: 8.041824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6446612
• LogD (pH = 7.4): 2.557053
• Log P: 2.6459
• Molar Refractivity: 39.5483 cm^3
• Polarizability: 16.973808 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%