(4-chlorothiophen-3-yl)boronic acid

• ChemBase ID: 801554
• Molecular Formular: C4H4BClO2S
• Molecular Mass: 162.40236
• Monoisotopic Mass: 161.97135845
• SMILES: B(O)(O)c1c(csc1)Cl
• Canonical SMILES: OB(c1cscc1Cl)O
• InChI: InChI=1S/C4H4BClO2S/c6-4-2-9-1-3(4)5(7)8/h1-2,7-8H
• InChIKey: WITYJCKOWHATGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorothiophen-3-yl)boronic acid
• IUPAC Traditional name: 4-chlorothiophen-3-ylboronic acid
• Synonyms: 3-CHLOROTHIOPHENE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.074807
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8260517
• LogD (pH = 7.4): 1.744278
• Log P: 1.8272
• Molar Refractivity: 32.5141 cm^3
• Polarizability: 14.197624 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%