1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-ylidene

• ChemBase ID: 142666
• Molecular Formular: C21H24N2
• Molecular Mass: 304.42866
• Monoisotopic Mass: 304.19394878
• SMILES: Cc1cc(c(c(c1)C)N1C=CN([C]1)c1c(cc(cc1C)C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1N1C=CN([C]1)c1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C21H24N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h7-12H,1-6H3
• InChIKey: JCYWCSGERIELPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-ylidene
• IUPAC Traditional name: 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ylidene
• Synonyms: 1,3-Bis(2,4,6-trimethylphenyl)imidazol-2-ylidene; 1,3-Bis(2,4,6-trimethylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene; 1,3-双(2,4,6-三甲基苯基)咪唑-2-亚基; 1,3-双(2,4,6-三甲基苯基)-1,3-二氢-2H-咪唑-2-亚基

Database IDs

• CAS Number: 141556-42-5
• MDL Number: MFCD09265338
• PubChem SID: 162236892
• PubChem CID: 11123757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2908096
• LogD (pH = 7.4): 5.462829
• Log P: 7.1229424
• Molar Refractivity: 100.7342 cm^3
• Polarizability: 36.834896 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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 1325 4.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H24N2

DETAILS

Sigma Aldrich - 696188

Packaging
1 g in glass bottle
250 mg in glass bottle