(3,5-diiodo-2-methoxyphenyl)boronic acid

• ChemBase ID: 139761
• Molecular Formular: C7H7BI2O3
• Molecular Mass: 403.74862
• Monoisotopic Mass: 403.85777048
• SMILES: B(c1cc(cc(c1OC)I)I)(O)O
• Canonical SMILES: COc1c(I)cc(cc1B(O)O)I
• InChI: InChI=1S/C7H7BI2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3,11-12H,1H3
• InChIKey: GLXUCKYNVDXHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-diiodo-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3,5-diiodo-2-methoxyphenylboronic acid
• Synonyms: 3,5-Diiodo-2-methoxyphenylboronic acid; 3,5-二碘-2-甲氧基苯硼酸

Database IDs

• CAS Number: 1072951-59-7
• MDL Number: MFCD08457647
• PubChem SID: 162234009; 24884783
• PubChem CID: 16218168

CALCULATED PROPERTIES

• Acid pKa: 8.271277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3675692
• LogD (pH = 7.4): 3.3137658
• Log P: 3.3683
• Molar Refractivity: 63.7917 cm^3
• Polarizability: 26.82004 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: I2(OCH3)C6H5B(OH)2

DETAILS

Sigma Aldrich - 666165

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle