(4-bromo-2,3,5,6-tetrafluorophenyl)boronic acid

• ChemBase ID: 139628
• Molecular Formular: C6H2BBrF4O2
• Molecular Mass: 272.7874928
• Monoisotopic Mass: 271.92673458
• SMILES: B(c1c(c(c(c(c1F)F)Br)F)F)(O)O
• Canonical SMILES: Fc1c(F)c(B(O)O)c(c(c1Br)F)F
• InChI: InChI=1S/C6H2BBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h13-14H
• InChIKey: WFADCDXWIFNRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2,3,5,6-tetrafluorophenyl)boronic acid
• IUPAC Traditional name: 4-bromo-2,3,5,6-tetrafluorophenylboronic acid
• Synonyms: 4-Bromo-2,3,5,6-tetrafluorophenylboronic acid; 4-BROMO-2,3,5,6-TETRAFLUOROPHENYLBORONIC ACID; 4-溴-2,3,5,6-四氟苯硼酸

Database IDs

• CAS Number: 1016231-40-5
• MDL Number: MFCD05664311
• PubChem SID: 162233876; 24881479
• PubChem CID: 16217460

CALCULATED PROPERTIES

• Acid pKa: 7.373633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9838595
• LogD (pH = 7.4): 2.675047
• Log P: 2.9896
• Molar Refractivity: 39.0919 cm^3
• Polarizability: 16.145569 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H2BBrF4O2

DETAILS

Sigma Aldrich - 593966

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