1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole nitrate

• ChemBase ID: 798591
• Molecular Formular: C14H14Cl2N3O4-
• Molecular Mass: 359.18466
• Monoisotopic Mass: 358.0361363
• SMILES: n1(cncc1)CC(OCC=C)c1c(cc(cc1)Cl)Cl.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
• InChI: InChI=1S/C14H14Cl2N2O.NO3/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;2-1(3)4/h2-6,8,10,14H,1,7,9H2;/q;-1
• InChIKey: MPWYVPDJUQKMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole nitrate
• IUPAC Traditional name: imazalil nitrate
• Synonyms: 1-(2-(2,4-dichlorophenyl)-2-(2-propenyloxy)ethyl)-1h-imidazole mononitrate

Database IDs

• CAS Number: 33586-66-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.224851
• LogD (pH = 7.4): 3.689347
• Log P: 3.7550557
• Molar Refractivity: 78.0081 cm^3
• Polarizability: 30.066034 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%