(2,2-difluoro-2H-1,3-benzodioxol-5-yl)boronic acid

• ChemBase ID: 291084
• Molecular Formular: C7H5BF2O4
• Molecular Mass: 201.9200064
• Monoisotopic Mass: 202.02489548
• SMILES: FC1(F)Oc2ccc(B(O)O)cc2O1
• Canonical SMILES: OB(c1ccc2c(c1)OC(O2)(F)F)O
• InChI: InChI=1S/C7H5BF2O4/c9-7(10)13-5-2-1-4(8(11)12)3-6(5)14-7/h1-3,11-12H
• InChIKey: OTTIPUIRDXSIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-difluoro-2H-1,3-benzodioxol-5-yl)boronic acid
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxol-5-ylboronic acid
• Synonyms: (2,2-difluoro-1,3-benzodioxol-5-yl)boronic acid; (2,2-Difluorobenzo[d][1,3]dioxol-5-yl)boronic acid; 2,2-DIFLUORO-BENZO[1,3]DIOXOLE-5-BORONIC ACID

Database IDs

• CAS Number: 190903-71-0
• PubChem SID: 180676615
• PubChem CID: 17750030

CALCULATED PROPERTIES

• Acid pKa: 8.693635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8063235
• LogD (pH = 7.4): 2.7851703
• Log P: 2.8066
• Molar Refractivity: 34.4403 cm^3
• Polarizability: 15.751105 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%