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

• ChemBase ID: 32774
• Molecular Formular: C6H4BBrF2O2
• Molecular Mass: 236.8065664
• Monoisotopic Mass: 235.94557821
• SMILES: c1(c(c(ccc1F)Br)F)B(O)O
• Canonical SMILES: OB(c1c(F)ccc(c1F)Br)O
• InChI: InChI=1S/C6H4BBrF2O2/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2,11-12H
• InChIKey: IOPHTXLBAFNMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 352535-84-3
• MDL Number: MFCD05664226
• PubChem SID: 160996081; 24879655
• PubChem CID: 16217159

CALCULATED PROPERTIES

• Acid pKa: 7.6057835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7072275
• LogD (pH = 7.4): 2.5008006
• Log P: 2.7106
• Molar Refractivity: 38.6591 cm^3
• Polarizability: 16.177778 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-127 °C(lit.); 122-127°CC

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: BrC6H2(F2)B(OH)2

DETAILS

Sigma Aldrich - 557242

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