(4-formylthiophen-3-yl)boronic acid

• ChemBase ID: 816333
• Molecular Formular: C5H5BO3S
• Molecular Mass: 155.9674
• Monoisotopic Mass: 156.00524542
• SMILES: B(O)(O)c1c(csc1)C=O
• Canonical SMILES: O=Cc1cscc1B(O)O
• InChI: InChI=1S/C5H5BO3S/c7-1-4-2-10-3-5(4)6(8)9/h1-3,8-9H
• InChIKey: LVLCWVAVXNPOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-formylthiophen-3-yl)boronic acid
• IUPAC Traditional name: 4-formylthiophen-3-ylboronic acid
• Synonyms: 3-FORMYL-4-THIOPHENEBORONIC ACID

Database IDs

• CAS Number: 4347-32-4

CALCULATED PROPERTIES

• Acid pKa: 8.181186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98380095
• LogD (pH = 7.4): 0.91850495
• Log P: 0.9847
• Molar Refractivity: 34.2933 cm^3
• Polarizability: 14.193066 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%