(3-fluoropyridin-4-yl)boronic acid

• ChemBase ID: 96880
• Molecular Formular: C5H5BFNO2
• Molecular Mass: 140.9081032
• Monoisotopic Mass: 141.03973703
• SMILES: n1cc(c(cc1)B(O)O)F
• Canonical SMILES: OB(c1ccncc1F)O
• InChI: InChI=1S/C5H5BFNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H
• InChIKey: QUHSESYLMZVXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoropyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-fluoropyridin-4-ylboronic acid
• Synonyms: 3-Fluoropyridine-4-boronic acid 98%; 3-Fluoropyridine-4-boronic acid; 3-FLUOROPYRIDINE-4-BORONIC ACID; 3-氟吡啶-4-硼酸

Database IDs

• CAS Number: 458532-97-3; 1029880-18-9
• MDL Number: MFCD03788558
• PubChem SID: 162083524
• PubChem CID: 2779353

CALCULATED PROPERTIES

• Acid pKa: 8.007161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4660543
• LogD (pH = 7.4): 0.37192303
• Log P: 0.4674
• Molar Refractivity: 28.663 cm^3
• Polarizability: 12.399724 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-239°C; 237-239°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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%