(5-phenylthiophen-2-yl)boronic acid

• ChemBase ID: 80575
• Molecular Formular: C10H9BO2S
• Molecular Mass: 204.05326
• Monoisotopic Mass: 204.04163093
• SMILES: s1c(ccc1c1ccccc1)B(O)O
• Canonical SMILES: OB(c1ccc(s1)c1ccccc1)O
• InChI: InChI=1S/C10H9BO2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7,12-13H
• InChIKey: RBSMKSPHBJFXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenylthiophen-2-yl)boronic acid
• IUPAC Traditional name: 5-phenylthiophen-2-ylboronic acid
• Synonyms: 2-Borono-5-phenylthiophene; (5-Boronothien-2-yl)benzene; 5-Phenylthiophene-2-boronic acid; 5-phenyl-2-thienylboronic acid

Database IDs

• CAS Number: 306934-95-2
• MDL Number: MFCD01114643
• PubChem SID: 162067695
• PubChem CID: 2776315

CALCULATED PROPERTIES

• Acid pKa: 8.023342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6628075
• LogD (pH = 7.4): 2.5717683
• Log P: 2.6641
• Molar Refractivity: 51.7895 cm^3
• Polarizability: 23.165493 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 98%