(3-methylthiophen-2-yl)boronic acid

• ChemBase ID: 32816
• Molecular Formular: C5H7BO2S
• Molecular Mass: 141.98388
• Monoisotopic Mass: 142.02598086
• SMILES: c1(c(ccs1)C)B(O)O
• Canonical SMILES: OB(c1sccc1C)O
• InChI: InChI=1S/C5H7BO2S/c1-4-2-3-9-5(4)6(7)8/h2-3,7-8H,1H3
• InChIKey: MOOOGTOEKZWEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylthiophen-2-yl)boronic acid
• IUPAC Traditional name: 3-methylthiophen-2-ylboronic acid
• Synonyms: 3-Methylthiophene-2-boronic acid; 3-Methylthiophene-2-boronic acid; (3-Methylthiophen-2-yl)boronic acid; 3-甲基噻吩-2-硼酸

Database IDs

• CAS Number: 177735-09-0
• MDL Number: MFCD00236049
• PubChem SID: 160996123
• PubChem CID: 3276437

CALCULATED PROPERTIES

• Acid pKa: 8.122795
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6998718
• LogD (pH = 7.4): 1.6259451
• Log P: 1.7009
• Molar Refractivity: 31.9104 cm^3
• Polarizability: 13.981614 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 98%