(4-chlorothiophen-2-yl)boronic acid

• ChemBase ID: 813281
• Molecular Formular: C4H4BClO2S
• Molecular Mass: 162.40236
• Monoisotopic Mass: 161.97135845
• SMILES: B(O)(O)c1scc(c1)Cl
• Canonical SMILES: OB(c1scc(c1)Cl)O
• InChI: InChI=1S/C4H4BClO2S/c6-3-1-4(5(7)8)9-2-3/h1-2,7-8H
• InChIKey: YMNZWJFZOOKLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorothiophen-2-yl)boronic acid
• IUPAC Traditional name: 4-chlorothiophen-2-ylboronic acid
• Synonyms: 4-CHLOROTHIOPHEN-2-YLBORONIC ACID

Database IDs

• CAS Number: 1133931-02-8

CALCULATED PROPERTIES

• Acid pKa: 7.8767166
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7498895
• LogD (pH = 7.4): 1.6271544
• Log P: 1.7517
• Molar Refractivity: 31.674 cm^3
• Polarizability: 14.195172 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%