(2-fluoro-6-iodophenyl)boronic acid

• ChemBase ID: 142059
• Molecular Formular: C6H5BFIO2
• Molecular Mass: 265.8165732
• Monoisotopic Mass: 265.94113602
• SMILES: B(c1c(cccc1I)F)(O)O
• Canonical SMILES: OB(c1c(F)cccc1I)O
• InChI: InChI=1S/C6H5BFIO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
• InChIKey: LBSXGVJFWVWITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-6-iodophenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-6-iodophenylboronic acid
• Synonyms: 2-Fluoro-6-iodophenylboronic acid; 2-FLUORO-6-IODOPHENYLBORONIC ACID; 2-氟-6-碘苯硼酸

Database IDs

• CAS Number: 870777-22-3
• MDL Number: MFCD06798080
• PubChem SID: 24883030; 162236290
• PubChem CID: 16217765

CALCULATED PROPERTIES

• Acid pKa: 7.9468093
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.768359
• LogD (pH = 7.4): 2.6618104
• Log P: 2.7699
• Molar Refractivity: 44.1824 cm^3
• Polarizability: 18.629473 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H5BFIO2

DETAILS

Sigma Aldrich - 639451

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