1-methyl-4-phenyl-1H-imidazole-5-carbonyl chloride

• ChemBase ID: 803978
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1(cnc(c1C(=O)Cl)c1ccccc1)C
• Canonical SMILES: ClC(=O)c1n(C)cnc1c1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c1-14-7-13-9(10(14)11(12)15)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: OIQUPDGBCQARNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenyl-1H-imidazole-5-carbonyl chloride
• IUPAC Traditional name: 3-methyl-5-phenylimidazole-4-carbonyl chloride
• Synonyms: 1-METHYL-4-PHENYL-1H-IMIDAZOLE-5-CARBONYL CHLORIDE

Database IDs

• CAS Number: 655253-59-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.214224
• LogD (pH = 7.4): 2.2223365
• Log P: 2.2224412
• Molar Refractivity: 59.6659 cm^3
• Polarizability: 23.606339 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%