2-chloro-5-phenyl-1H-imidazole

• ChemBase ID: 803955
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: [nH]1c(ncc1c1ccccc1)Cl
• Canonical SMILES: Clc1ncc([nH]1)c1ccccc1
• InChI: InChI=1S/C9H7ClN2/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)
• InChIKey: YCUAGVOYWABQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-phenyl-1H-imidazole
• IUPAC Traditional name: 2-chloro-4-phenyl-3H-imidazole
• Synonyms: 2-CHLORO-5-PHENYL-1H-IMIDAZOLE

Database IDs

• CAS Number: 227313-39-5

CALCULATED PROPERTIES

• Acid pKa: 9.456778
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3222456
• LogD (pH = 7.4): 2.332513
• Log P: 2.3360167
• Molar Refractivity: 49.0524 cm^3
• Polarizability: 20.039768 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%