3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1H-1,2,4-triazol-4-ium; tetrafluoroboranuide

• ChemBase ID: 136138
• Molecular Formular: C13H18BF4N3
• Molecular Mass: 303.1067328
• Monoisotopic Mass: 303.15299087
• SMILES: [B-](F)(F)(F)F.Cc1cc(c(c(c1)C)n1c[n+](c(n1)C)C)C
• Canonical SMILES: F[B-](F)(F)F.Cc1cc(C)c(c(c1)C)n1nc([n+](c1)C)C
• InChI: InChI=1S/C13H18N3.BF4/c1-9-6-10(2)13(11(3)7-9)16-8-15(5)12(4)14-16;2-1(3,4)5/h6-8H,1-5H3;/q+1;-1
• InChIKey: FTMHTTDMZWLISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1H-1,2,4-triazol-4-ium; tetrafluoroboranuide
• IUPAC Traditional name: 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium tetrafluoroborate
• Synonyms: 3,4-Dimethyl-1-(2,4,6-trimethylphenyl)-4H-1,2,4-triazolium tetrafluoroborate; 1-Mesityl-3,4-dimethyl-4H-1,2,4-triazolium tetrafluoroborate; 1-均三甲苯基-3,4-二甲基-4H-1,2,4-三唑-1-四氟硼酸鎓盐

Database IDs

• CAS Number: 1012335-23-7
• MDL Number: MFCD16621404
• PubChem SID: 162230409
• PubChem CID: 24822709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.0049709
• LogD (pH = 7.4): -1.0049709
• Log P: -1.0049709
• Molar Refractivity: 67.4761 cm^3
• Polarizability: 25.6131 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 95%
• Empirical Formula (Hill Notation): C13H18BF4N3

DETAILS

Sigma Aldrich - 708577

Application
Catalyst for:
• Domino elimination / conjugate addition / acylation process for the synthesis of substituted coumarins1
• Amination of homoenolates2