(5-chlorothiophen-3-yl)boronic acid

• ChemBase ID: 810262
• Molecular Formular: C4H4BClO2S
• Molecular Mass: 162.40236
• Monoisotopic Mass: 161.97135845
• SMILES: B(O)(O)c1csc(c1)Cl
• Canonical SMILES: Clc1scc(c1)B(O)O
• InChI: InChI=1S/C4H4BClO2S/c6-4-1-3(2-9-4)5(7)8/h1-2,7-8H
• InChIKey: DKYYLYWTTBGVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chlorothiophen-3-yl)boronic acid
• IUPAC Traditional name: 5-chlorothiophen-3-ylboronic acid
• Synonyms: 5-CHLOROTHIOPHENE-3-BORONIC ACID

Database IDs

• CAS Number: 199659-23-9

CALCULATED PROPERTIES

• Acid pKa: 8.330256
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7510619
• LogD (pH = 7.4): 1.7037264
• Log P: 1.7517
• Molar Refractivity: 31.674 cm^3
• Polarizability: 14.235095 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%