N-ethyl-N-(2-methylprop-2-en-1-yl)-2,6-dinitro-4-(trifluoromethyl)aniline

• ChemBase ID: 158191
• Molecular Formular: C13H14F3N3O4
• Molecular Mass: 333.2631696
• Monoisotopic Mass: 333.0936406
• SMILES: CCN(CC(=C)C)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C
• InChI: InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3
• InChIKey: PTFJIKYUEPWBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(2-methylprop-2-en-1-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: ethalfluralin
• Synonyms: Ethalfluralin; 丁氟消草/乙丁烯氟灵

Database IDs

• CAS Number: 55283-68-6
• EC Number: 259-564-3
• MDL Number: MFCD00078681
• Beilstein Number: 2907084
• PubChem SID: 24899222; 24868960; 162252327
• PubChem CID: 41381

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1705256
• LogD (pH = 7.4): 4.1705256
• Log P: 4.1705256
• Molar Refractivity: 79.303 cm^3
• Polarizability: 27.400007 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XU6200000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H332-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C13H14F3N3O4

DETAILS

Sigma Aldrich - 45472

Legal Information
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