2,6-dichloro-1-fluoropyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 97012
• Molecular Formular: C5H3BCl2F5N
• Molecular Mass: 253.793036
• Monoisotopic Mass: 252.96557596
• SMILES: [n+]1(c(cccc1Cl)Cl)F.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.F[n+]1c(Cl)cccc1Cl
• InChI: InChI=1S/C5H3Cl2FN.BF4/c6-4-2-1-3-5(7)9(4)8;2-1(3,4)5/h1-3H;/q+1;-1
• InChIKey: JVYBYXWHPIEUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-1-fluoropyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2,6-dichloro-1-fluoropyridin-1-ium tetrafluoroborate
• Synonyms: 2,6-Dichloro-1-fluoropyridinium tetrafluoroborate; 2,6-Dichloro-N-fluoropyridinium tetrafluoroborate; 2,6-二氯-1-氟吡啶四氟硼酸盐

Database IDs

• CAS Number: 140623-89-8
• EC Number: 427-400-1
• MDL Number: MFCD00153157
• PubChem SID: 162083642; 24867496
• PubChem CID: 2737307

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.916995
• LogD (pH = 7.4): -0.916995
• Log P: -0.916995
• Molar Refractivity: 36.8836 cm^3
• Polarizability: 13.579012 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-215 °C(lit.); 212-215°C

Safety Information

• Storage Warning: Corrosive/Irritant/Air Sensitive/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3BCl2F5N

DETAILS

Apollo Scientific Ltd - PC3744E

Electrophilic fluorinating agent

Sigma Aldrich - 439290

Application
An electrophilic fluorinating agent.1
Packaging
1, 5 g in glass bottle