{2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 142728
• Molecular Formular: C13H10BF3O3
• Molecular Mass: 282.0229096
• Monoisotopic Mass: 282.06750924
• SMILES: B(c1c(ccc(c1F)OCc1ccccc1F)F)(O)O
• Canonical SMILES: Fc1ccccc1COc1ccc(c(c1F)B(O)O)F
• InChI: InChI=1S/C13H10BF3O3/c15-9-4-2-1-3-8(9)7-20-11-6-5-10(16)12(13(11)17)14(18)19/h1-6,18-19H,7H2
• InChIKey: FZRDUMLPMRLTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenylboronic acid
• Synonyms: 2,6-Difluoro-3-(2′-fluorobenzyloxy)phenylboronic acid; 2,6-二氟-3-(2′-氟苄氧基)苯基硼酸

Database IDs

• CAS Number: 836615-83-9
• MDL Number: MFCD07784354
• PubChem SID: 162236954; 24883821
• PubChem CID: 16217909

CALCULATED PROPERTIES

• Acid pKa: 7.5918307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5787177
• LogD (pH = 7.4): 3.366975
• Log P: 3.5822
• Molar Refractivity: 62.3285 cm^3
• Polarizability: 24.814995 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C13H10BF3O3

DETAILS

Sigma Aldrich - 651346

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle