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

• ChemBase ID: 127255
• Molecular Formular: C14H14Cl2N2O
• Molecular Mass: 297.17976
• Monoisotopic Mass: 296.04831844
• SMILES: Clc1ccc(c(Cl)c1)C(OCC=C)Cn1ccnc1
• Canonical SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
• InChI: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
• InChIKey: PZBPKYOVPCNPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole
• IUPAC Traditional name: imazalil
• Synonyms: Imazalil; chloramizole; Enilconazole; 1-[2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole; Imazalil; 1-(2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl)-1h-imidazole; 1-(2-(2,4-dichloro-phenyl)-2-(2-propenyloxy)ethyl)-1h-imidazole; 1-[2-(2,4-二氯苯基)-2-(2-丙烯氧基)乙基]-1H-咪唑; 抑霉唑

Database IDs

• CAS Number: 35554-44-0; 73790-28-0
• EC Number: 252-615-0
• MDL Number: MFCD00055331
• Beilstein Number: 545683
• PubChem SID: 162221576
• PubChem CID: 37175
• ATC CODE: QD01AC90
• CHEMBL: 356918
• Chemspider ID: 34116
• KEGG ID: D03997
• Unique Ingredient Identifier: 6K0NOF3XQ6
• Wikipedia Title: Enilconazole

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

Physical Property

• Solubility: 0.18 g/L in water
• Melting Point: 52.7°C
• Boiling Point: 448.5°C
• Density: 1.23 g/mL

Safety Information

• RTECS: NI4776000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22-41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H332-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C14H14Cl2N2O

DETAILS

Sigma Aldrich - 32007

Legal Information
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