ethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyloxy}acetate

• ChemBase ID: 157103
• Molecular Formular: C18H13ClF3NO7
• Molecular Mass: 447.7465296
• Monoisotopic Mass: 447.0332641
• SMILES: CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3
• InChIKey: IPPAUTOBDWNELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyloxy}acetate
• IUPAC Traditional name: fluoroglycofenethyl
• Synonyms: Fluoroglycofen-ethyl; 乙羧氟草醚

Database IDs

• CAS Number: 77501-90-7
• MDL Number: MFCD01632760
• PubChem SID: 162251240; 24869827
• PubChem CID: 53672

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8795724
• LogD (pH = 7.4): 4.8795724
• Log P: 4.8795724
• Molar Refractivity: 98.0296 cm^3
• Polarizability: 36.64665 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DG5643100
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H13ClF3NO7

DETAILS

Sigma Aldrich - 31674

Legal Information
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