(2-chloro-4-fluorophenyl)boronic acid

• ChemBase ID: 32674
• Molecular Formular: C6H5BClFO2
• Molecular Mass: 174.3651032
• Monoisotopic Mass: 174.0055157
• SMILES: c1(c(cc(cc1)F)Cl)B(O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C6H5BClFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,10-11H
• InChIKey: XOFNMNLYGPKKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-chloro-4-fluorophenylboronic acid
• Synonyms: 1-Borono-2-chloro-4-fluorobenzene; 2-Chloro-4-fluorobenzeneboronic acid 98%; 2-Chloro-4-fluorophenylboronic acid; 2-Chloro-4-fluorophenylboronic acid; 2-Chloro-4-fluorobenzeneboronic acid; 2-氯-4-氟苯硼酸

Database IDs

• CAS Number: 313545-72-1
• MDL Number: MFCD02684295
• PubChem SID: 160995981
• PubChem CID: 17750229

CALCULATED PROPERTIES

• Acid pKa: 8.447627
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.296813
• LogD (pH = 7.4): 2.2602189
• Log P: 2.2973
• Molar Refractivity: 35.6247 cm^3
• Polarizability: 15.192349 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-223°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 98%