(2,3-dihydro-1-benzofuran-7-yl)boronic acid

• ChemBase ID: 291777
• Molecular Formular: C8H9BO3
• Molecular Mass: 163.96626
• Monoisotopic Mass: 164.06447455
• SMILES: OB(c1c2OCCc2ccc1)O
• Canonical SMILES: OB(c1cccc2c1OCC2)O
• InChI: InChI=1S/C8H9BO3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-3,10-11H,4-5H2
• InChIKey: JDOYUFYZFXCQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1-benzofuran-7-yl)boronic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-7-ylboronic acid
• Synonyms: (2,3-Dihydrobenzofuran-7-yl)boronic acid; 2,3-DIHYDRO-1-BENZOFURAN-7-BORONIC ACID; 2,3-dihydro-1-benzofuran-7-ylboronic acid

Database IDs

• CAS Number: 685514-61-8
• MDL Number: MFCD06801700
• PubChem SID: 180677308
• PubChem CID: 16427144

CALCULATED PROPERTIES

• Acid pKa: 8.42811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3682907
• LogD (pH = 7.4): 1.3300881
• Log P: 1.3688
• Molar Refractivity: 40.3763 cm^3
• Polarizability: 17.091 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%