N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 157638
• Molecular Formular: C15H16Cl3N3O2
• Molecular Mass: 376.66544
• Monoisotopic Mass: 375.03080981
• SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n1ccnc1
• Canonical SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
• InChIKey: TVLSRXXIMLFWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: prochloraz
• Synonyms: Prochloraz; N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide; BTS 40542; BTS 40542-7877; DMI; KI 835; Mirage; N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide; Octave; Prelude; Plocloraz Sportak; Sportake; Prochloraz; 咪鲜胺

Database IDs

• CAS Number: 67747-09-5
• EC Number: 266-994-5
• MDL Number: MFCD00078735
• Beilstein Number: 8155344
• PubChem SID: 162251775; 24869156
• PubChem CID: 73665

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6233294
• LogD (pH = 7.4): 3.6238983
• Log P: 3.6239054
• Molar Refractivity: 90.9924 cm^3
• Polarizability: 35.426987 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NI4000400
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: certified reference material; PESTANAL®, analytical standard; TraceCERT®
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C15H16Cl3N3O2

DETAILS

Sigma Aldrich - 64947

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 45631

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - P755280

Plocloraz is used as a fungicide. Plocloraz showed efficacy against cereal powdery mildew.

REFERENCES

• Riviere, J.-L., et al.: Pestic. Sci., 15, 317 (1984)
• Debrauwer, L., et al.: J. Agric. Food Chem., 49, 3821 (1984)