3-(2,4,6-trimethylphenyl)-4H,5H,6H,7H,8H-1,3λ5-cyclohepta[d][1,3λ5]thiazol-3-ylium perchlorate

• ChemBase ID: 144238
• Molecular Formular: C17H22ClNO4S
• Molecular Mass: 371.87888
• Monoisotopic Mass: 371.09580687
• SMILES: Cc1cc(c(c(c1)C)[n+]1csc2c1CCCCC2)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cc1cc(C)c(c(c1)C)[n+]1csc2c1CCCCC2
• InChI: InChI=1S/C17H22NS.ClHO4/c1-12-9-13(2)17(14(3)10-12)18-11-19-16-8-6-4-5-7-15(16)18;2-1(3,4)5/h9-11H,4-8H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: NYWYDMVZQBQLOV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,6-trimethylphenyl)-4H,5H,6H,7H,8H-1,3λ^5-cyclohepta[d][1,3λ^5]thiazol-3-ylium perchlorate
• IUPAC Traditional name: 3-(2,4,6-trimethylphenyl)-4H,5H,6H,7H,8H-1,3λ^5-cyclohepta[d][1,3λ^5]thiazol-3-ylium perchlorate
• Synonyms: 5,6,7,8-Tetrahydro-3-(2,4,6-trimethylphenyl)-4H-cycloheptathiazolium perchlorate; Isa-Carbene; Isa-NHC; 3-(2,4,6-Trimethylphenyl)-5,6,7,8-tetrahydro-4H-cycloheptathiazol-3-ium perchlorate

Database IDs

• CAS Number: 1062158-63-7
• MDL Number: MFCD19443639
• Beilstein Number: 19104993
• PubChem SID: 162238454
• PubChem CID: 44521876

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.618589
• LogD (pH = 7.4): 3.618589
• Log P: 3.618589
• Molar Refractivity: 93.2456 cm^3
• Polarizability: 32.204586 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 0
• 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

Product Information

• Purity: ≥95% (HPLC)
• Impurities: 8.19-9.05% sulfur content
• Empirical Formula (Hill Notation): C17H22ClNO4S

DETAILS

Sigma Aldrich - 779466

Application
Catalyst1,2,3,4