(5-methylfuran-2-yl)boronic acid

• ChemBase ID: 9897
• Molecular Formular: C5H7BO3
• Molecular Mass: 125.91828
• Monoisotopic Mass: 126.04882448
• SMILES: c1cc(oc1B(O)O)C
• Canonical SMILES: OB(c1ccc(o1)C)O
• InChI: InChI=1S/C5H7BO3/c1-4-2-3-5(9-4)6(7)8/h2-3,7-8H,1H3
• InChIKey: LMJIDBVSSSPRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylfuran-2-yl)boronic acid
• IUPAC Traditional name: 5-methylfuran-2-ylboronic acid
• Synonyms: 5-Methylfuran-2-boronic acid; (5-methyl-2-furyl)boronic acid; 2-Borono-5-methylfuran

Database IDs

• CAS Number: 62306-79-0
• MDL Number: MFCD01114644
• PubChem SID: 160973204
• PubChem CID: 2734372

CALCULATED PROPERTIES

• Acid pKa: 7.7695103
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.77888393
• LogD (pH = 7.4): 0.62729186
• Log P: 0.7812
• Molar Refractivity: 27.5199 cm^3
• Polarizability: 12.207179 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82°C

Safety Information

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

Product Information

• Purity: 97%; 98%