(6-bromo-2,3-difluorophenyl)boronic acid

• ChemBase ID: 141872
• Molecular Formular: C6H4BBrF2O2
• Molecular Mass: 236.8065664
• Monoisotopic Mass: 235.94557821
• SMILES: B(c1c(ccc(c1F)F)Br)(O)O
• Canonical SMILES: OB(c1c(Br)ccc(c1F)F)O
• InChI: InChI=1S/C6H4BBrF2O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,11-12H
• InChIKey: VZVDYVBOSRNBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2,3-difluorophenyl)boronic acid
• IUPAC Traditional name: 6-bromo-2,3-difluorophenylboronic acid
• Synonyms: 2-Bromo-5,6-difluorophenylboronic acid; 6-Bromo-2,3-difluorophenylboronic acid; 2-BROMO-5,6-DIFLUOROPHENYLBORONIC ACID; 2-溴-5,6-二氟苯基硼酸; 6-溴-2,3-二氟苯基硼酸

Database IDs

• CAS Number: 870718-10-8
• MDL Number: MFCD06200708
• PubChem SID: 162236105; 24882736
• PubChem CID: 16217707

CALCULATED PROPERTIES

• Acid pKa: 7.795554
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7084184
• LogD (pH = 7.4): 2.564298
• Log P: 2.7106
• Molar Refractivity: 38.6591 cm^3
• Polarizability: 16.16827 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H2BrF2B(OH)2

DETAILS

Sigma Aldrich - 635774

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle