(2-fluoro-5-iodophenyl)boronic acid

• ChemBase ID: 98953
• Molecular Formular: C6H5BFIO2
• Molecular Mass: 265.8165732
• Monoisotopic Mass: 265.94113602
• SMILES: B(c1c(ccc(c1)I)F)(O)O
• Canonical SMILES: Ic1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C6H5BFIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,10-11H
• InChIKey: QZPDCZSOVJLEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-iodophenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-5-iodophenylboronic acid
• Synonyms: 2-Fluoro-5-iodobenzeneboronic acid; 2-FLUORO-5-IODOPHENYLBORONIC ACID; 2-Fluoro-5-iodophenylboronic acid; 2-氟-5-碘苯硼酸

Database IDs

• CAS Number: 866683-41-2
• MDL Number: MFCD05664304
• PubChem SID: 24881442; 162105220
• PubChem CID: 16217450

CALCULATED PROPERTIES

• Acid pKa: 8.11953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.768864
• LogD (pH = 7.4): 2.6944306
• Log P: 2.7699
• Molar Refractivity: 44.1824 cm^3
• Polarizability: 18.629646 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: FC6H3(I)B(OH)2

DETAILS

Sigma Aldrich - 593419

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle