(7-chloro-1-benzothiophen-2-yl)boronic acid

• ChemBase ID: 265928
• Molecular Formular: C8H6BClO2S
• Molecular Mass: 212.46104
• Monoisotopic Mass: 211.98700851
• SMILES: c1(sc2c(c1)cccc2Cl)B(O)O
• Canonical SMILES: OB(c1cc2c(s1)c(Cl)ccc2)O
• InChI: InChI=1S/C8H6BClO2S/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4,11-12H
• InChIKey: MCBCDJNNKDMHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-chloro-1-benzothiophen-2-yl)boronic acid
• IUPAC Traditional name: 7-chloro-1-benzothiophen-2-ylboronic acid
• Synonyms: (7-chloro-1-benzothiophen-2-yl)boranediol

Database IDs

• MDL Number: MFCD16681212
• PubChem SID: 164321838
• PubChem CID: 50990451

CALCULATED PROPERTIES

• Acid pKa: 7.905478
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8264053
• LogD (pH = 7.4): 2.7105587
• Log P: 2.8281
• Molar Refractivity: 47.9083 cm^3
• Polarizability: 21.603653 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.369

Product Information

• Purity: 95%