(2-fluoropyridin-4-yl)boronic acid

• ChemBase ID: 64174
• Molecular Formular: C5H5BFNO2
• Molecular Mass: 140.9081032
• Monoisotopic Mass: 141.03973703
• SMILES: c1c(B(O)O)ccnc1F
• Canonical SMILES: Fc1nccc(c1)B(O)O
• InChI: InChI=1S/C5H5BFNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3,9-10H
• InChIKey: WXGBZJJAGLSBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoropyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-fluoropyridin-4-ylboronic acid
• Synonyms: 4-Borono-2-fluoropyridine; 2-Fluoropyridine-4-boronic acid; 2-Fluoropyridin-4-ylboronic acid; 2-Fluoropyridine-4-boronic acid; 2-氟吡啶-4-硼酸

Database IDs

• CAS Number: 401815-98-3
• MDL Number: MFCD04112534
• PubChem SID: 162029913
• PubChem CID: 2783396

CALCULATED PROPERTIES

• Acid pKa: 8.393371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92404824
• LogD (pH = 7.4): 0.882816
• Log P: 0.9246
• Molar Refractivity: 29.6777 cm^3
• Polarizability: 12.3979225 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212°C

Safety Information

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