(2,5-dimethylthiophen-3-yl)boronic acid

• ChemBase ID: 296969
• Molecular Formular: C6H9BO2S
• Molecular Mass: 156.01046
• Monoisotopic Mass: 156.04163093
• SMILES: B(c1cc(sc1C)C)(O)O
• Canonical SMILES: Cc1cc(c(s1)C)B(O)O
• InChI: InChI=1S/C6H9BO2S/c1-4-3-6(7(8)9)5(2)10-4/h3,8-9H,1-2H3
• InChIKey: RFQHMNWNEOZRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylthiophen-3-yl)boronic acid
• IUPAC Traditional name: 2,5-dimethylthiophen-3-ylboronic acid
• Synonyms: 2,5-Dimethylthiophene-3-boronic acid; 2,5-二甲基噻吩-3-硼酸

Database IDs

• CAS Number: 162607-23-0
• MDL Number: MFCD09837620
• PubChem SID: 180682500
• PubChem CID: 45588123

CALCULATED PROPERTIES

• Acid pKa: 8.553352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5496182
• LogD (pH = 7.4): 2.5206683
• Log P: 2.55
• Molar Refractivity: 37.8219 cm^3
• Polarizability: 15.741461 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%