(2,6-difluorophenyl)boronic acid

• ChemBase ID: 9372
• Molecular Formular: C6H5BF2O2
• Molecular Mass: 157.9105064
• Monoisotopic Mass: 158.03506624
• SMILES: c1(c(c(F)ccc1)B(O)O)F
• Canonical SMILES: OB(c1c(F)cccc1F)O
• InChI: InChI=1S/C6H5BF2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
• InChIKey: DBZAICSEFBVFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluorophenyl)boronic acid
• IUPAC Traditional name: 2,6-difluorophenylboronic acid
• Synonyms: 2,6-Difluorophenylboronic acid; 2,6-Difluorophenylboronic acid; 2,6-Difluorobenzeneboronic acid 98%; (2,6-difluorophenyl)boronic acid; 2,6-Difluorophenylboronic acid; 2,6-Difluorobenzeneboronic acid; 2,6-二氟苯硼酸

Database IDs

• CAS Number: 162101-25-9
• EC Number: 000-000-0
• MDL Number: MFCD00792436
• Beilstein Number: 8545931
• PubChem SID: 160972679; 24870682
• PubChem CID: 2734336

CALCULATED PROPERTIES

• Acid pKa: 7.6791916
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9159503
• LogD (pH = 7.4): 1.7357711
• Log P: 1.9188
• Molar Refractivity: 31.0363 cm^3
• Polarizability: 13.040331 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-145°C; 147-149 °C(lit.); 148 - 149°C; ca 140°C dec.
• Hydrophobicity(logP): 1.881

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; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3B(OH)2

DETAILS

Sigma Aldrich - 470791

Other Notes
Contains varying amounts of the anhydride
Packaging
1, 10 g in glass bottle