(4-methylthiophen-2-yl)boronic acid

• ChemBase ID: 8383
• Molecular Formular: C5H7BO2S
• Molecular Mass: 141.98388
• Monoisotopic Mass: 142.02598086
• SMILES: c1(cc(cs1)C)B(O)O
• Canonical SMILES: OB(c1scc(c1)C)O
• InChI: InChI=1S/C5H7BO2S/c1-4-2-5(6(7)8)9-3-4/h2-3,7-8H,1H3
• InChIKey: DFUMIZDUIJNUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylthiophen-2-yl)boronic acid
• IUPAC Traditional name: 4-methylthiophen-2-ylboronic acid
• Synonyms: (4-methyl-2-thienyl)boronic acid; 4-Methylthiophene-2-boronic acid; 2-Borono-4-methylthiophene

Database IDs

• CAS Number: 162607-15-0
• MDL Number: MFCD01319040
• PubChem SID: 160971690
• PubChem CID: 2734373

CALCULATED PROPERTIES

• Acid pKa: 7.9931946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6995147
• LogD (pH = 7.4): 1.6026319
• Log P: 1.7009
• Molar Refractivity: 31.9104 cm^3
• Polarizability: 13.981831 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%; 98%