(3-fluoropyridin-4-yl)boronic acid hydrate

• ChemBase ID: 10781
• Molecular Formular: C5H7BFNO3
• Molecular Mass: 158.9233832
• Monoisotopic Mass: 159.05030171
• SMILES: c1cncc(c1B(O)O)F.O
• Canonical SMILES: OB(c1ccncc1F)O.O
• InChI: InChI=1S/C5H5BFNO2.H2O/c7-5-3-8-2-1-4(5)6(9)10;/h1-3,9-10H;1H2
• InChIKey: MESGEMIQUNLQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoropyridin-4-yl)boronic acid hydrate
• IUPAC Traditional name: 3-fluoropyridin-4-ylboronic acid hydrate
• Synonyms: 3-Fluoropyridine-4-boronic acid hydrate; 3-Fluoro-4-pyridineboronic acid hydrate

Database IDs

• CAS Number: 1029880-18-9
• MDL Number: MFCD03701686
• PubChem SID: 160974088
• PubChem CID: 2779352

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

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

Apollo Scientific Ltd - PC9801

In Suzuki biaryl coupling displacement of boron by an electrophilic species takes place with the formation of a new carbon-carbon or carbon-heteroatom bond.