1-methoxy-4-phenylpyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 138733
• Molecular Formular: C12H12BF4NO
• Molecular Mass: 273.0343928
• Monoisotopic Mass: 273.09480729
• SMILES: [B-](F)(F)(F)F.CO[n+]1ccc(cc1)c1ccccc1
• Canonical SMILES: F[B-](F)(F)F.CO[n+]1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H12NO.BF4/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;2-1(3,4)5/h2-10H,1H3;/q+1;-1
• InChIKey: MAORPXVTJYMPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-phenylpyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1-methoxy-4-phenylpyridin-1-ium tetrafluoroborate
• Synonyms: 1-Methoxy-4-phenylpyridinium tetrafluoroborate; 1-甲氧基-4-苯基吡啶鎓四氟硼酸盐

Database IDs

• CAS Number: 63123-42-2
• EC Number: 263-884-9
• MDL Number: MFCD00274306
• PubChem SID: 24869025; 162232984
• PubChem CID: 113025

CALCULATED PROPERTIES

• Acid pKa: 17.22406
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.0077266046
• LogD (pH = 7.4): -0.0077266046
• Log P: -0.0077266046
• Molar Refractivity: 57.9536 cm^3
• Polarizability: 23.219893 Å^3
• Polar Surface Area: 13.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H12BF4NO