(2-methylthiophen-3-yl)boronic acid

• ChemBase ID: 287808
• Molecular Formular: C5H7BO2S
• Molecular Mass: 141.98388
• Monoisotopic Mass: 142.02598086
• SMILES: Cc1c(B(O)O)ccs1
• Canonical SMILES: OB(c1ccsc1C)O
• InChI: InChI=1S/C5H7BO2S/c1-4-5(6(7)8)2-3-9-4/h2-3,7-8H,1H3
• InChIKey: IOZXRAJFXAKLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylthiophen-3-yl)boronic acid
• IUPAC Traditional name: 2-methylthiophen-3-ylboronic acid
• Synonyms: (2-Methylthiophen-3-yl)boronic acid

Database IDs

• CAS Number: 177735-10-3
• MDL Number: MFCD12032042
• PubChem SID: 180673339
• PubChem CID: 21884630

CALCULATED PROPERTIES

• Acid pKa: 8.532747
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9291996
• LogD (pH = 7.4): 1.8988922
• Log P: 1.9296
• Molar Refractivity: 32.7656 cm^3
• Polarizability: 13.987126 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%