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

• ChemBase ID: 32610
• Molecular Formular: C6H4BBrF2O2
• Molecular Mass: 236.8065664
• Monoisotopic Mass: 235.94557821
• SMILES: c1(c(cc(cc1F)Br)F)B(O)O
• Canonical SMILES: OB(c1c(F)cc(cc1F)Br)O
• InChI: InChI=1S/C6H4BBrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
• InChIKey: QHYNAULNEIXXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2,6-difluorophenyl)boronic acid
• IUPAC Traditional name: 4-bromo-2,6-difluorophenylboronic acid
• Synonyms: 4-Bromo-2,6-difluorophenylboronic acid; 2,6-Difluoro-4-bromophenylboronic acid; 4-Bromo-2,6-difluorobenzeneboronic acid 96%; 4-Bromo-2,6-difluorophenylboronic acid; 4-溴-2,6-二氟苯基硼酸

Database IDs

• CAS Number: 352535-81-0
• MDL Number: MFCD03095369
• PubChem SID: 24879651; 160995917
• PubChem CID: 4125779

CALCULATED PROPERTIES

• Acid pKa: 7.6518326
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7075655
• LogD (pH = 7.4): 2.5179405
• Log P: 2.7106
• Molar Refractivity: 38.6591 cm^3
• Polarizability: 16.171776 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160 °C(lit.); 155-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C6H4BBrF2O2

DETAILS

Sigma Aldrich - 557218

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