ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate

• ChemBase ID: 156966
• Molecular Formular: C15H14Cl2F3N3O3
• Molecular Mass: 412.1911696
• Monoisotopic Mass: 411.03643134
• SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1c(=O)n(c(n1)C)C(F)F)Cl
• Canonical SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
• InChI: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3
• InChIKey: MLKCGVHIFJBRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate
• IUPAC Traditional name: carfentrazone-ethyl
• Synonyms: Ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluoro-phenyl}propionate; Ethyl-α,2-dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluorobenzenepropanoate; Carfentrazone-ethyl; ethyl 2-chloro-3-(2-chloro-5-(4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl)-4-fluorophenyl)propanoate; α,2-二氯-5-[4-(二氟甲基)-4,5-二氢-3-甲基-5-氧代-1H-1,2,4-三唑-1-基]-4-氟苯丙酸乙酯; 2-氯-3-{2-氯-5-[4-(二氟甲基)-4,5-二氢-3-甲基-5-氧代-1H-1,2,4-三唑-1-基]-4-氟-苯基}丙酸乙酯; 氟酮唑草

Database IDs

• CAS Number: 128639-02-1
• MDL Number: MFCD03792738
• Beilstein Number: 9081231
• PubChem SID: 24860859; 162251103
• PubChem CID: 86222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.287502
• LogD (pH = 7.4): 4.287502
• Log P: 4.287502
• Molar Refractivity: 87.7362 cm^3
• Polarizability: 33.35139 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DA8343383
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H14Cl2F3N3O3

DETAILS

Sigma Aldrich - 34079

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