[2,6-difluoro-3-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 142690
• Molecular Formular: C9H11BF2O3
• Molecular Mass: 215.9896464
• Monoisotopic Mass: 216.07693105
• SMILES: B(c1c(ccc(c1F)OC(C)C)F)(O)O
• Canonical SMILES: CC(Oc1ccc(c(c1F)B(O)O)F)C
• InChI: InChI=1S/C9H11BF2O3/c1-5(2)15-7-4-3-6(11)8(9(7)12)10(13)14/h3-5,13-14H,1-2H3
• InChIKey: YMUAZQJBMFLGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,6-difluoro-3-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2,6-difluoro-3-isopropoxyphenylboronic acid
• Synonyms: 2,6-Difluoro-3-isopropoxyphenylboronic acid; 2,6-DIFLUORO-3-ISOPROPOXYPHENYLBORONIC ACID; 2,6-二氟-3-异丙氧基苯基硼酸

Database IDs

• CAS Number: 849062-04-0
• MDL Number: MFCD07369753
• PubChem SID: 162236916; 24883702
• PubChem CID: 16217881

CALCULATED PROPERTIES

• Acid pKa: 7.592311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4182217
• LogD (pH = 7.4): 2.2066634
• Log P: 2.4217
• Molar Refractivity: 46.6669 cm^3
• Polarizability: 19.217054 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H11BF2O3

DETAILS

Sigma Aldrich - 652180

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