(5-formyl-4-methylthiophen-2-yl)boronic acid

• ChemBase ID: 296096
• Molecular Formular: C6H7BO3S
• Molecular Mass: 169.99398
• Monoisotopic Mass: 170.02089548
• SMILES: B(c1cc(c(s1)C=O)C)(O)O
• Canonical SMILES: O=Cc1sc(cc1C)B(O)O
• InChI: InChI=1S/C6H7BO3S/c1-4-2-6(7(9)10)11-5(4)3-8/h2-3,9-10H,1H3
• InChIKey: QEIXJCOHLUKRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-formyl-4-methylthiophen-2-yl)boronic acid
• IUPAC Traditional name: 5-formyl-4-methylthiophen-2-ylboronic acid
• Synonyms: 5-Borono-3-methylthiophene-2-carboxaldehyde; 5-Formyl-4-methylthiophene-2-boronic acid; 5-甲酸基-4-甲基噻吩-2-硼酸

Database IDs

• CAS Number: 352530-25-7
• MDL Number: MFCD03093890
• PubChem SID: 180681627
• PubChem CID: 46738927

CALCULATED PROPERTIES

• Acid pKa: 7.8186207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.527531
• LogD (pH = 7.4): 1.3897808
• Log P: 1.5296
• Molar Refractivity: 38.2785 cm^3
• Polarizability: 15.937891 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Air Sensitive
• 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: 97%