4-chloro-N-[1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)aniline

• ChemBase ID: 157253
• Molecular Formular: C15H15ClF3N3O
• Molecular Mass: 345.7473096
• Monoisotopic Mass: 345.08557446
• SMILES: CCCOC/C(=N/c1ccc(cc1C(F)(F)F)Cl)/n1ccnc1
• Canonical SMILES: CCCOC/C(=N/c1ccc(cc1C(F)(F)F)Cl)/n1cncc1
• InChI: InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3
• InChIKey: HSMVPDGQOIQYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-chloro-N-[1-(imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)aniline
• Synonyms: (E)-4-Chloro-α,α,α-trifluoro-N-(1-imidazol-1-yl-2-propoxyethylidene)-o-toluidine; 1-{1-{[4-Chloro-2-(trifluoromethyl)phenyl]imino}-2-propoxyethyl}-1H-imidazole; Triflumizole; (E)-4-氯-α,α,α-三氟-N-(1-咪唑-1-基-2-丙氧基亚乙基)-邻甲苯胺; 1-{1-{[4-氯-2-(三氟甲基)苯基]亚氨基}-2-丙氧基乙基}-1H-咪唑; 氟菌唑

Database IDs

• MDL Number: MFCD13152032
• PubChem SID: 162251390
• PubChem CID: 91699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1294768
• LogD (pH = 7.4): 3.5562217
• Log P: 3.5809789
• Molar Refractivity: 83.8288 cm^3
• Polarizability: 30.386703 Å^3
• Polar Surface Area: 39.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NI4490000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H15ClF3N3O

DETAILS

Sigma Aldrich - 32611

Legal Information
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