ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 157081
• Molecular Formular: C12H8Cl5N3O2
• Molecular Mass: 403.47582
• Monoisotopic Mass: 400.90591491
• SMILES: CCOC(=O)c1nc(n(n1)c1ccc(cc1Cl)Cl)C(Cl)(Cl)Cl
• Canonical SMILES: CCOC(=O)c1nn(c(n1)C(Cl)(Cl)Cl)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3
• InChIKey: GMBRUAIJEFRHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: fenchlorazole-ethyl
• Synonyms: Ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate; Fenchlorazol-ethyl; 1-(2,4-二氯苯基)-5-(三氯甲基)-1H-1,2,4-三唑-3-羧酸乙酯; 解草唑

Database IDs

• CAS Number: 103112-35-2
• EC Number: 401-290-5
• MDL Number: MFCD02101622
• PubChem SID: 162251218; 24869369; 24899263
• PubChem CID: 3033865

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0731344
• LogD (pH = 7.4): 5.0731344
• Log P: 5.0731344
• Molar Refractivity: 89.5935 cm^3
• Polarizability: 34.235214 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: XZ4272500
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H350-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C12H8Cl5N3O2

DETAILS

Sigma Aldrich - 31548

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