2,4,6-triphenyl-1λ4-pyran-1-ylium hydrogen sulfate

• ChemBase ID: 137248
• Molecular Formular: C23H18O5S
• Molecular Mass: 406.45102
• Monoisotopic Mass: 406.08749468
• SMILES: c1ccc(cc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1.OS(=O)(=O)[O-]
• Canonical SMILES: c1ccc(cc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1.[O-]S(=O)(=O)O
• InChI: InChI=1S/C23H17O.H2O4S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;1-5(2,3)4/h1-17H;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: IPEOZISWOGHJJY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-triphenyl-1λ^4-pyran-1-ylium hydrogen sulfate
• IUPAC Traditional name: 2,4,6-triphenyl-1λ^4-pyran-1-ylium hydrogensulfate
• Synonyms: 2,4,6-Triphenylpyrylium hydrogensulfate; 2,4,6-三苯基吡喃硫酸氢盐

Database IDs

• CAS Number: 51071-75-1
• MDL Number: MFCD00012002
• PubChem SID: 162231513
• PubChem CID: 11729198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.7099
• LogD (pH = 7.4): 6.7099
• Log P: 6.7099
• Molar Refractivity: 116.9394 cm^3
• Polarizability: 42.19033 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 269-271 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C23H18O5S