(4-acetylthiophen-2-yl)boronic acid

• ChemBase ID: 290820
• Molecular Formular: C6H7BO3S
• Molecular Mass: 169.99398
• Monoisotopic Mass: 170.02089548
• SMILES: O=C(c1csc(B(O)O)c1)C
• Canonical SMILES: OB(c1scc(c1)C(=O)C)O
• InChI: InChI=1S/C6H7BO3S/c1-4(8)5-2-6(7(9)10)11-3-5/h2-3,9-10H,1H3
• InChIKey: XKYSXWBDDIMHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-acetylthiophen-2-yl)boronic acid
• IUPAC Traditional name: 4-acetylthiophen-2-ylboronic acid
• Synonyms: (4-Acetylthiophen-2-yl)boronic acid

Database IDs

• CAS Number: 689247-77-6
• PubChem SID: 180676351
• PubChem CID: 45086500

CALCULATED PROPERTIES

• Acid pKa: 7.8779716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5403947
• LogD (pH = 7.4): 0.41796792
• Log P: 0.5422
• Molar Refractivity: 37.272 cm^3
• Polarizability: 16.01323 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%