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

• ChemBase ID: 64118
• Molecular Formular: C22H17BrN2
• Molecular Mass: 389.28778
• Monoisotopic Mass: 388.05751055
• SMILES: n1(cnc(c1)Br)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Brc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17BrN2/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: BSQFJBYJUQJNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(triphenylmethyl)-1H-imidazole
• IUPAC Traditional name: 4-bromo-1-(triphenylmethyl)imidazole
• Synonyms: 4-Bromo-1-[tris(phenyl)methyl]-1H-imidazole; 4-Bromo-1-trityl-1H-imidazole

Database IDs

• CAS Number: 87941-55-7
• MDL Number: MFCD00185657
• PubChem SID: 162029857
• PubChem CID: 2773274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1683106
• LogD (pH = 7.4): 6.209131
• Log P: 6.2096815
• Molar Refractivity: 107.4247 cm^3
• Polarizability: 40.378666 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 242-246°C

Safety Information

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

Product Information

• Purity: 98%