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

• ChemBase ID: 157116
• Molecular Formular: C19H15ClF3NO7
• Molecular Mass: 461.7731096
• Monoisotopic Mass: 461.04891417
• SMILES: CCOC(=O)C(C)OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3
• InChIKey: CONWAEURSVPLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyloxy}propanoate
• IUPAC Traditional name: lactofen
• Synonyms: 2-Ethoxy-1-methyl-2-oxoethyl 5-(2-chloro-4-trifluoromethylphenoxy)-2-nitrobenzoate; Ethyl O-[5-(2-chloro-α,α,α-trifluoro-p-tolyloxy)-2-nitrobenzoyl]-DL-lactate; Lactofen; Cobra; PPG 844; Phoenix; 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic Acid 2-Ethoxy-1-methyl-2-oxoethyl ester; Lactofen (>85%); 2-乙氧基-1-甲基-2-氧乙基 5-(2-氯-4-三氟甲基苯氧基)-2-硝基苯甲酸酯; O-[5-(2-氯-α,α,α-三氟-对甲苯氧基)-2-硝基苯甲酰]-DL-乳酸乙酯; 乳氟禾草灵

Database IDs

• CAS Number: 77501-63-4
• MDL Number: MFCD01632761
• PubChem SID: 162251253
• PubChem CID: 62276

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.448337
• LogD (pH = 7.4): 5.448337
• Log P: 5.448337
• Molar Refractivity: 102.5235 cm^3
• Polarizability: 38.444706 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Low Melting Yellow Solid

Safety Information

• Storage Condition: Refrigerator
• RTECS: DG5643120
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 21-51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H411
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H15ClF3NO7

DETAILS

Sigma Aldrich - 32972

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

Toronto Research Chemicals - L113750

Lactofen is a complex ester derivative of Acifluoren, a diphenyl ether herbicide. Lactofen can be used in postemergence applications and is commonly used as foliar spray. Lactofen is used in agriculture to control broadleaved weeds in soybean, cereals, po

REFERENCES

• Kurtz, M.E.: Indust. Crop. Prod., 5, 119 (1996)
• Novo, M.C.S.S. et al.: Sci. Agric., 55, 276 (1996)
• Dann, E.K. et al.: Phytopathology, 89, 598 (1996)