(2,3-difluorophenyl)boronic acid

• ChemBase ID: 10576
• Molecular Formular: C6H5BF2O2
• Molecular Mass: 157.9105064
• Monoisotopic Mass: 158.03506624
• SMILES: c1cc(c(c(c1)B(O)O)F)F
• Canonical SMILES: OB(c1cccc(c1F)F)O
• InChI: InChI=1S/C6H5BF2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
• InChIKey: SZYXKFKWFYUOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-difluorophenyl)boronic acid
• IUPAC Traditional name: 2,3-difluorophenylboronic acid
• Synonyms: 2,3-Difluorobenzeneboronic acid; 2,3-Difluorophenylboronic acid; 2,3-Difluorophenylboronic acid; 2,3-Difluorobenzeneboronic acid; 2,3-Difluorophenylboronic acid; 2,3-Difluorobenzeneboronic acid 98%; 2,3-二氟苯硼酸

Database IDs

• CAS Number: 121219-16-7
• EC Number: 000-000-0
• MDL Number: MFCD01863170
• Beilstein Number: 6594341
• PubChem SID: 24873735; 160973883
• PubChem CID: 2734333

CALCULATED PROPERTIES

• Acid pKa: 8.0558815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9176006
• LogD (pH = 7.4): 1.8325224
• Log P: 1.9188
• Molar Refractivity: 31.0363 cm^3
• Polarizability: 13.0365925 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89°C; 95 °C (dec.)(lit.); ca 225°C(dec); ca 225°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 514039

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Suzuki-Miyaura cross-coupling reactions1
• Preparation of biologically and pharmacologically active molecules2,3