3,5-dichloro-1-fluoropyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 100918
• Molecular Formular: C5H3BCl2F5N
• Molecular Mass: 253.793036
• Monoisotopic Mass: 252.96557596
• SMILES: [n+]1(cc(cc(c1)Cl)Cl)F.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.F[n+]1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C5H3Cl2FN.BF4/c6-4-1-5(7)3-9(8)2-4;2-1(3,4)5/h1-3H;/q+1;-1
• InChIKey: OBHOZZINSSHTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1-fluoropyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 3,5-dichloro-1-fluoropyridin-1-ium tetrafluoroborate
• Synonyms: N-Fluoro-3,5-dichloropyridinium tetrafluoroborate; 3,5-Dichloro-1-fluoropyridinium tetrafluoroborate; 3,5-二氯-1-氟吡啶四氟硼酸盐

Database IDs

• CAS Number: 109705-15-9
• MDL Number: MFCD00153158
• PubChem SID: 162086665
• PubChem CID: 2737309

CALCULATED PROPERTIES

• Acid pKa: 12.229979
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.3470163
• LogD (pH = 7.4): -0.34701875
• Log P: -0.34701627
• Molar Refractivity: 36.8814 cm^3
• Polarizability: 13.337071 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Safety Statements: 26-27-28.1-36/37/39

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C5H3BCl2F5N