(2-iodophenyl)boronic acid

• ChemBase ID: 142545
• Molecular Formular: C6H6BIO2
• Molecular Mass: 247.82611
• Monoisotopic Mass: 247.95055783
• SMILES: B(c1ccccc1I)(O)O
• Canonical SMILES: OB(c1ccccc1I)O
• InChI: InChI=1S/C6H6BIO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H
• InChIKey: MGUDXXNWLVGZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-iodophenyl)boronic acid
• IUPAC Traditional name: 2-iodophenylboronic acid
• Synonyms: 2-Iodophenylboronic acid; 2-碘苯硼酸

Database IDs

• CAS Number: 1008106-86-2
• MDL Number: MFCD09743934
• PubChem SID: 162236773
• PubChem CID: 24866232

CALCULATED PROPERTIES

• Acid pKa: 8.489897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6299582
• LogD (pH = 7.4): 2.5966296
• Log P: 2.6304
• Molar Refractivity: 43.966 cm^3
• Polarizability: 18.742565 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-194 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C6H6BIO2

DETAILS

Sigma Aldrich - 707899

Application
May contain varying amounts of anhydride
Packaging
1 g in glass bottle