[5-(hydroxymethyl)thiophen-2-yl]boronic acid

• ChemBase ID: 288436
• Molecular Formular: C5H7BO3S
• Molecular Mass: 157.98328
• Monoisotopic Mass: 158.02089548
• SMILES: OCc1ccc(s1)B(O)O
• Canonical SMILES: OCc1ccc(s1)B(O)O
• InChI: InChI=1S/C5H7BO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7-9H,3H2
• InChIKey: IVBZNXLSUVVBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)thiophen-2-yl]boronic acid
• IUPAC Traditional name: 5-(hydroxymethyl)thiophen-2-ylboronic acid
• Synonyms: (5-(Hydroxymethyl)thiophen-2-yl)boronic acid; 5-HYDROXYMETHYLTHIOPHENE-2-BORONIC ACID

Database IDs

• CAS Number: 338454-45-8
• MDL Number: MFCD03095370
• PubChem SID: 180673967
• PubChem CID: 4374265

CALCULATED PROPERTIES

• Acid pKa: 7.9480195
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5500632
• LogD (pH = 7.4): 0.4437873
• Log P: 0.5516
• Molar Refractivity: 33.4692 cm^3
• Polarizability: 14.732359 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%