(2,2-difluoro-2H-1,3-benzodioxol-4-yl)boronic acid

• ChemBase ID: 64247
• Molecular Formular: C7H5BF2O4
• Molecular Mass: 201.9200064
• Monoisotopic Mass: 202.02489548
• SMILES: c12c(B(O)O)cccc2OC(O1)(F)F
• Canonical SMILES: OB(c1cccc2c1OC(O2)(F)F)O
• InChI: InChI=1S/C7H5BF2O4/c9-7(10)13-5-3-1-2-4(8(11)12)6(5)14-7/h1-3,11-12H
• InChIKey: GCIIKWAIWSFGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-difluoro-2H-1,3-benzodioxol-4-yl)boronic acid
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxol-4-ylboronic acid
• Synonyms: (2,2-difluoro-1,3-benzodioxol-4-yl)boronic acid; 3-Borono-1,2-(difluoromethylenedioxy)benzene; 2,2-Difluoro-1,3-benzodioxole-4-boronic acid; 2,2-Difluorobenzo[1,3]dioxole-4-boronic acid

Database IDs

• CAS Number: 126120-87-4
• MDL Number: MFCD08062343
• PubChem SID: 162029986
• PubChem CID: 16427145

CALCULATED PROPERTIES

• Acid pKa: 8.218484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.805775
• LogD (pH = 7.4): 2.7454882
• Log P: 2.8066
• Molar Refractivity: 34.4403 cm^3
• Polarizability: 15.75317 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%