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

• ChemBase ID: 101782
• Molecular Formular: C8H8BBrO3
• Molecular Mass: 242.86232
• Monoisotopic Mass: 241.97498652
• SMILES: c1(c2c(cc(c1)Br)CCO2)B(O)O
• Canonical SMILES: Brc1cc(B(O)O)c2c(c1)CCO2
• InChI: InChI=1S/C8H8BBrO3/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h3-4,11-12H,1-2H2
• InChIKey: BSSWVOKZPQTKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2,3-dihydro-1-benzofuran-7-yl)boronic acid
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1-benzofuran-7-ylboronic acid
• Synonyms: 5-Bromo-2,3-dihydrobenzo[b]furan-7-boronic Acid; (5-Bromo-2,3-dihydrobenzofuran-7-yl)boronic acid

Database IDs

• CAS Number: 690632-72-5
• MDL Number: MFCD06200893
• PubChem SID: 162089190
• PubChem CID: 2794805

CALCULATED PROPERTIES

• Acid pKa: 8.343145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1599805
• LogD (pH = 7.4): 2.1139557
• Log P: 2.1606
• Molar Refractivity: 47.9991 cm^3
• Polarizability: 19.988884 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%