(2-fluoro-3-iodophenyl)boronic acid

• ChemBase ID: 32724
• Molecular Formular: C6H5BFIO2
• Molecular Mass: 265.8165732
• Monoisotopic Mass: 265.94113602
• SMILES: c1(c(c(ccc1)I)F)B(O)O
• Canonical SMILES: OB(c1cccc(c1F)I)O
• InChI: InChI=1S/C6H5BFIO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,10-11H
• InChIKey: NNMDGAIATJXYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-3-iodophenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-3-iodophenylboronic acid
• Synonyms: 2-Fluoro-3-iodophenylboronic acid; 2-Fluoro-3-iodophenylboronic acid; 2-氟-3-碘苯硼酸

Database IDs

• CAS Number: 1016231-39-2
• MDL Number: MFCD05664305
• PubChem SID: 160996031; 24881451
• PubChem CID: 16217451

CALCULATED PROPERTIES

• Acid pKa: 8.126742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.768881
• LogD (pH = 7.4): 2.6955738
• Log P: 2.7699
• Molar Refractivity: 44.1824 cm^3
• Polarizability: 18.640053 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-243 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 593524

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