(4-bromo-5-chlorothiophen-2-yl)boronic acid

• ChemBase ID: 290407
• Molecular Formular: C4H3BBrClO2S
• Molecular Mass: 241.29842
• Monoisotopic Mass: 239.88187042
• SMILES: Clc1c(Br)cc(B(O)O)s1
• Canonical SMILES: OB(c1cc(c(s1)Cl)Br)O
• InChI: InChI=1S/C4H3BBrClO2S/c6-2-1-3(5(8)9)10-4(2)7/h1,8-9H
• InChIKey: KQCBZQPAPDRGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-5-chlorothiophen-2-yl)boronic acid
• IUPAC Traditional name: 4-bromo-5-chlorothiophen-2-ylboronic acid
• Synonyms: (4-Bromo-5-chlorothiophen-2-yl)boronic acid

Database IDs

• CAS Number: 1150114-72-9
• PubChem SID: 180675938
• PubChem CID: 46739520

CALCULATED PROPERTIES

• Acid pKa: 7.860137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4661193
• LogD (pH = 7.4): 2.339246
• Log P: 2.468
• Molar Refractivity: 38.4567 cm^3
• Polarizability: 17.327263 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%