(3-bromothiophen-2-yl)boronic acid

• ChemBase ID: 816280
• Molecular Formular: C4H4BBrO2S
• Molecular Mass: 206.85336
• Monoisotopic Mass: 205.92084277
• SMILES: B(O)(O)c1sccc1Br
• Canonical SMILES: OB(c1sccc1Br)O
• InChI: InChI=1S/C4H4BBrO2S/c6-3-1-2-9-4(3)5(7)8/h1-2,7-8H
• InChIKey: QDTJETFCBPOSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 162607-26-3

CALCULATED PROPERTIES

• Acid pKa: 7.722952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0229225
• LogD (pH = 7.4): 1.8571283
• Log P: 2.0255
• Molar Refractivity: 34.492 cm^3
• Polarizability: 15.25554 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%