(2,6-difluoro-4-methoxyphenyl)boronic acid

• ChemBase ID: 69318
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: c1(c(cc(cc1F)OC)F)B(O)O
• Canonical SMILES: COc1cc(F)c(c(c1)F)B(O)O
• InChI: InChI=1S/C7H7BF2O3/c1-13-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,11-12H,1H3
• InChIKey: WVSZSFADEBGONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoro-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2,6-difluoro-4-methoxyphenylboronic acid
• Synonyms: 2,6-Difluoro-4-methoxyphenylboronic acid; 2,6-Difluoro-4-methoxybenzeneboronic acid; 2,6-Difluoro-4-methoxyphenylboronic acid; 2,6-二氟-4-甲氧基苯硼酸

Database IDs

• CAS Number: 406482-20-0
• MDL Number: MFCD05664299
• PubChem SID: 24881327; 162035045
• PubChem CID: 16217424

CALCULATED PROPERTIES

• Acid pKa: 7.80355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6639581
• LogD (pH = 7.4): 1.522039
• Log P: 1.6661
• Molar Refractivity: 37.4995 cm^3
• Polarizability: 15.604558 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

Product Information

• Purity: ≥95%; 95+%; 98%
• Empirical Formula (Hill Notation): C7H7BF2O3

DETAILS

Sigma Aldrich - 593060

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant involved in Suzuki and Stille coupling reactions for synthesis of antithrombotic drugs1