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

• ChemBase ID: 74786
• Molecular Formular: C22H17IN2
• Molecular Mass: 436.28825
• Monoisotopic Mass: 436.04364655
• SMILES: n1(c(ncc1)I)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Ic1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17IN2/c23-21-24-16-17-25(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: AAHIYUWXFHXGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1-(triphenylmethyl)-1H-imidazole
• IUPAC Traditional name: 2-iodo-1-(triphenylmethyl)imidazole
• Synonyms: 2-Iodo-1-trityl-1H-imidazole; 2-Iodo-1-tritylimidazole; 2-碘-1-三苯基咪唑

Database IDs

• CAS Number: 67478-46-0
• MDL Number: MFCD02179529
• PubChem SID: 162039704
• PubChem CID: 618240

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.244597
• LogD (pH = 7.4): 6.2861695
• Log P: 6.2867317
• Molar Refractivity: 111.1901 cm^3
• Polarizability: 42.750713 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 170-171°C

Safety Information

• Storage Warning: Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%