(4-chloro-2-fluorophenyl)boronic acid

• ChemBase ID: 32840
• Molecular Formular: C6H5BClFO2
• Molecular Mass: 174.3651032
• Monoisotopic Mass: 174.0055157
• SMILES: c1(c(cc(cc1)Cl)F)B(O)O
• Canonical SMILES: Clc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C6H5BClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
• InChIKey: YBNDRTRLXPEWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 160591-91-3
• MDL Number: MFCD02684293
• PubChem SID: 160996147
• PubChem CID: 4193595

CALCULATED PROPERTIES

• Acid pKa: 8.1770525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2963924
• LogD (pH = 7.4): 2.230514
• Log P: 2.2973
• Molar Refractivity: 35.6247 cm^3
• Polarizability: 15.190291 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-250°C; 248-250°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• 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: 95+%; 97%; 98%