(4-bromothiophen-2-yl)boronic acid

• ChemBase ID: 813271
• Molecular Formular: C4H4BBrO2S
• Molecular Mass: 206.85336
• Monoisotopic Mass: 205.92084277
• SMILES: B(O)(O)c1scc(c1)Br
• Canonical SMILES: OB(c1scc(c1)Br)O
• InChI: InChI=1S/C4H4BBrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2,7-8H
• InChIKey: JNBQQYFWHGVOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromothiophen-2-yl)boronic acid
• IUPAC Traditional name: 4-bromothiophen-2-ylboronic acid
• Synonyms: 3-BROMOTHIOPHENE-5-BORONIC ACID

Database IDs

• CAS Number: 499769-92-5

CALCULATED PROPERTIES

• Acid pKa: 7.8976636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0237746
• LogD (pH = 7.4): 1.9060904
• Log P: 2.0255
• Molar Refractivity: 34.492 cm^3
• Polarizability: 15.25606 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%