1,3-di-tert-butyl-1H-1,3-benzodiazol-3-ium chloride

• ChemBase ID: 141111
• Molecular Formular: C15H23ClN2
• Molecular Mass: 266.80952
• Monoisotopic Mass: 266.15497643
• SMILES: CC(C)(C)n1c[n+](c2c1cccc2)C(C)(C)C.[Cl-]
• Canonical SMILES: CC(n1c[n+](c2c1cccc2)C(C)(C)C)(C)C.[Cl-]
• InChI: InChI=1S/C15H23N2.ClH/c1-14(2,3)16-11-17(15(4,5)6)13-10-8-7-9-12(13)16;/h7-11H,1-6H3;1H/q+1;/p-1
• InChIKey: CMQDFXSMZLANNA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butyl-1H-1,3-benzodiazol-3-ium chloride
• IUPAC Traditional name: 1,3-di-tert-butyl-1,3-benzodiazol-1-ium chloride
• Synonyms: 1,3-Di-tert-butylbenzimidazolium chloride; 1,3-二叔丁基苯并咪唑氯化物

Database IDs

• CAS Number: 946607-10-9
• MDL Number: MFCD08705247
• PubChem SID: 24885163; 162235346
• PubChem CID: 16218265

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.31367818
• LogD (pH = 7.4): -0.31367818
• Log P: -0.31367818
• Molar Refractivity: 72.6691 cm^3
• Polarizability: 29.577795 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C15H23ClN2

DETAILS

Sigma Aldrich - 673390

Packaging
500 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.
Application
Reactant for preparation of:
• NHC borane complexes by Lewis base exchange1
• Fluorescent 5,5′-bibenzimidazolylidenes2
• Donor-acceptor triazenes3