4-iodo-1-(triphenylmethyl)-1H-imidazole

• ChemBase ID: 64121
• Molecular Formular: C22H17IN2
• Molecular Mass: 436.28825
• Monoisotopic Mass: 436.04364655
• SMILES: n1(cnc(c1)I)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Ic1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17IN2/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
• InChIKey: DXJZJYPLPZEYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-(triphenylmethyl)-1H-imidazole
• IUPAC Traditional name: 4-iodo-1-(triphenylmethyl)imidazole
• Synonyms: 4-Iodo-1-[tris(phenyl)methyl]-1H-imidazole; 4-Iodo-1-trityl-1H-imidazole 98%; 4-Iodo-1-trityl-1H-imidazole; 4-Iodo-1-(triphenylmethyl)-1H-imidazole; 1-(Triphenylmethyl)-4-iodoimidazole; 1-Trityl-4-iodoimidazole; 4-Iodo-1-trityl-1H-imidazole; 4-Iodo-1-tritylimidazole

Database IDs

• CAS Number: 96797-15-8
• MDL Number: MFCD02179542
• PubChem SID: 162029860
• PubChem CID: 618252

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.146044
• LogD (pH = 7.4): 6.1962466
• Log P: 6.196939
• Molar Refractivity: 112.0303 cm^3
• Polarizability: 42.68043 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 224-225°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%