1-[2-(2,4-dichlorophenyl)-2-[(2H5)prop-2-en-1-yloxy]ethyl]-1H-imidazole; sulfuric acid

• ChemBase ID: 171537
• Molecular Formular: C14H16Cl2N2O5S
• Molecular Mass: 395.25824
• Monoisotopic Mass: 394.01569798
• SMILES: c1c(cc(c(c1)C(OCC=C)Cn1cncc1)Cl)Cl.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
• InChI: InChI=1S/C14H14Cl2N2O.H2O4S/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;1-5(2,3)4/h2-6,8,10,14H,1,7,9H2;(H2,1,2,3,4)
• InChIKey: XVTXMTOYQVRHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-[(^2H₅)prop-2-en-1-yloxy]ethyl]-1H-imidazole; sulfuric acid
• IUPAC Traditional name: 1-[2-(2,4-dichlorophenyl)-2-[(^2H₅)prop-2-en-1-yloxy]ethyl]imidazole; sulfuric acid
• Synonyms: 1-[2-(2,4-Dichlorophenyl)-2-[2-(propen-1-yl-d5)oxy]ethyl]-1H-imidazole Sulfate; 1-[2-(2,4-Dichlorophenyl)-2-[2-(propenyl-d5)oxy]ethyl]-1H-imidazole Sulfate; Chloramizol-d5 Sulfate; Microban Additive IF 4-d5; R 27180-d5; Imazalil-d5 Sulfate

Database IDs

• PubChem SID: 164227447
• PubChem CID: 71749458

CALCULATED PROPERTIES

• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• 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: 30.066036 Å^3

DETAILS

Toronto Research Chemicals - I268502

Labelled Imazalil Sulfate, an imidazole derivative used as a fungicide. Imazalil Sulfate controlled epidermis anthracnosis caused by Colletotrichum musae and crown rot in harvested bananas. Imazalil Sulfate is used for fungal protection of citrus fruits s

REFERENCES

• Frossard, P. et al.: Fruits, 361 (1976)
• Van Gestel, J. et al.: Plant Dis. Rep., 63, 283 (1976)
• Laencina, J. et al.: EFCE Pub. Ser., 12, 295 (1976)
• Coppens, L. et al.: Meded. Fac. Landbouw. Uni. Gent., 49, 351 (1976)