(6-bromo-2-fluoro-3-iodophenyl)boronic acid

• ChemBase ID: 139842
• Molecular Formular: C6H4BBrFIO2
• Molecular Mass: 344.7126332
• Monoisotopic Mass: 343.85164799
• SMILES: B(c1c(ccc(c1F)I)Br)(O)O
• Canonical SMILES: OB(c1c(Br)ccc(c1F)I)O
• InChI: InChI=1S/C6H4BBrFIO2/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2,11-12H
• InChIKey: OZLRLKXUEMIENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2-fluoro-3-iodophenyl)boronic acid
• IUPAC Traditional name: 6-bromo-2-fluoro-3-iodophenylboronic acid
• Synonyms: 6-Bromo-2-fluoro-3-iodophenylboronic acid; 6-溴-2-氟-3-碘苯基硼酸

Database IDs

• CAS Number: 1072951-90-6
• MDL Number: MFCD09038418
• PubChem SID: 24884818; 162234090
• PubChem CID: 16218175

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.863608
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5598342
• LogD (pH = 7.4): 3.4338303
• Log P: 3.5617
• Molar Refractivity: 51.8052 cm^3
• Polarizability: 21.819008 Å^3
• Polar Surface Area: 40.46 Å^2

PROPERTIES

Physical Property

• Melting Point: 156-160 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: Br(F)C6H5(I)B(OH)2

DETAILS

Sigma Aldrich - 666793

Packaging
2, 10 g in glass bottle