(3-chloro-5-fluorophenyl)boronic acid

• ChemBase ID: 32792
• Molecular Formular: C6H5BClFO2
• Molecular Mass: 174.3651032
• Monoisotopic Mass: 174.0055157
• SMILES: c1(cc(cc(c1)F)Cl)B(O)O
• Canonical SMILES: Fc1cc(Cl)cc(c1)B(O)O
• InChI: InChI=1S/C6H5BClFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
• InChIKey: XYQDHVBKUNNLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-chloro-5-fluorophenylboronic acid
• Synonyms: 3-Chloro-5-fluorophenylboronic acid; 3-Borono-5-fluorochlorobenzene; 3-Chloro-5-fluorobenzeneboronic acid 97%; 3-Chloro-5-fluorobenzeneboronic acid; (3-Chloro-5-fluorophenyl)boronic acid; 3-氯-5-氟苯硼酸

Database IDs

• CAS Number: 328956-61-2
• MDL Number: MFCD06801741
• PubChem SID: 160996099
• PubChem CID: 15391287

CALCULATED PROPERTIES

• Acid pKa: 8.489942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.296858
• LogD (pH = 7.4): 2.263533
• Log P: 2.2973
• Molar Refractivity: 35.6247 cm^3
• Polarizability: 15.1833935 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272-276°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false
• 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%; 95+%; 97%