(2-chloro-6-fluorophenyl)boronic acid

• ChemBase ID: 32689
• Molecular Formular: C6H5BClFO2
• Molecular Mass: 174.3651032
• Monoisotopic Mass: 174.0055157
• SMILES: c1ccc(c(c1F)B(O)O)Cl
• Canonical SMILES: OB(c1c(F)cccc1Cl)O
• InChI: InChI=1S/C6H5BClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
• InChIKey: NXSZSZJWZVLHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-chloro-6-fluorophenylboronic acid
• Synonyms: 2-Chloro-6-fluorophenylboronic acid; 2-Chloro-6-fluorobenzeneboronic acid; 2-Borono-1-chloro-3-fluorobenzene; 2-Chloro-6-fluorobenzeneboronic acid 97%; 2-Chloro-6-fluorophenylboronic acid; 2-Chloro-6-fluorophenylboronic acid; 2-氯-6-氟苯硼酸

Database IDs

• CAS Number: 313545-32-3
• MDL Number: MFCD04039892
• PubChem SID: 160995996; 24880276
• PubChem CID: 3549395

CALCULATED PROPERTIES

• Acid pKa: 7.876589
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.295489
• LogD (pH = 7.4): 2.1726885
• Log P: 2.2973
• Molar Refractivity: 35.6247 cm^3
• Polarizability: 15.193893 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-135 °C(lit.); 131-135°C; 131-135°CC; 131-135°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: C6H3ClFB(OH)2

DETAILS

Sigma Aldrich - 566071

Other Notes
Contains varying amounts of anhydride.
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Suzuki coupling1
• Preparation of cellular checkpoint kinase Wee1 binding affectors2