(2,3-dihydro-1,4-benzodioxin-5-yl)boronic acid

• ChemBase ID: 294117
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: OB(c1c2c(OCCO2)ccc1)O
• Canonical SMILES: OB(c1cccc2c1OCCO2)O
• InChI: InChI=1S/C8H9BO4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3,10-11H,4-5H2
• InChIKey: MCWPMXPNJVZOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-5-yl)boronic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-5-ylboronic acid
• Synonyms: (2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)boronic acid; 1,4-BENZODIOXANE-5-BORONIC ACID

Database IDs

• CAS Number: 499769-88-9
• MDL Number: MFCD03095151
• PubChem SID: 180679648
• PubChem CID: 4683195

CALCULATED PROPERTIES

• Acid pKa: 8.32827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9559591
• LogD (pH = 7.4): 0.9084166
• Log P: 0.9566
• Molar Refractivity: 41.5609 cm^3
• Polarizability: 17.872852 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%