3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide

• ChemBase ID: 157436
• Molecular Formular: C14H16Cl3NO2
• Molecular Mass: 336.64134
• Monoisotopic Mass: 335.0246618
• SMILES: CCC(C)(C(=O)CCl)NC(=O)c1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: CCC(C(=O)CCl)(NC(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)
• InChIKey: SOUGWDPPRBKJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide
• IUPAC Traditional name: zoxamide
• Synonyms: 3,5-Dichloro-N-(3-chloro-1-ethyl-1-methyl-2-oxopropyl)-4-methylbenzamide; Zoxamide; RH 7281; Zoxium; Zoxamide; 3,5-二氯-N-(3-氯-1-乙基-1-甲基-2-氧代丙基)-4-甲基苯甲酰胺; 苯酰菌胺

Database IDs

• CAS Number: 156052-68-5
• MDL Number: MFCD03792722
• Beilstein Number: 11413911
• PubChem SID: 162251573
• PubChem CID: 122087

CALCULATED PROPERTIES

• Acid pKa: 14.608981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6380777
• LogD (pH = 7.4): 4.638078
• Log P: 4.638078
• Molar Refractivity: 82.804 cm^3
• Polarizability: 31.725971 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43-50/53
• Safety Statements: 24-37-46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H16Cl3NO2

DETAILS

Sigma Aldrich - 32501

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

Toronto Research Chemicals - Z700920

Zoxamide is a fungacide for control of mildew and late bight. Zoxamide was developped for foliar use on potatoes, vines, and vegetables. Zoxamide is able to specifically target Oomycete fungi; Zoxamide exhibits strong preventive activity combined with exc

REFERENCES

• Duriatti, A. et al.: Phytoma, 557, 52 (2003)
• Egan, A.R. et al.: Bright. Crop Protect. Conf. Pest. Dis., 2, 335 (2003)
• Miller, J.S. et al.: Am. J. Potato Res., 83, 269 (2003)