(1-benzothiophen-7-yl)boronic acid

• ChemBase ID: 57227
• Molecular Formular: C8H7BO2S
• Molecular Mass: 178.01598
• Monoisotopic Mass: 178.02598086
• SMILES: c1c(c2sccc2cc1)B(O)O
• Canonical SMILES: OB(c1cccc2c1scc2)O
• InChI: InChI=1S/C8H7BO2S/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5,10-11H
• InChIKey: RVFILKCRCVFHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 628692-17-1
• MDL Number: MFCD06740320
• PubChem SID: 162061990
• PubChem CID: 16640528

CALCULATED PROPERTIES

• Acid pKa: 8.393472
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3850484
• LogD (pH = 7.4): 2.343822
• Log P: 2.3856
• Molar Refractivity: 43.9436 cm^3
• Polarizability: 19.705162 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%