2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide

• ChemBase ID: 172796
• Molecular Formular: C23H18ClFN2O4
• Molecular Mass: 440.8514232
• Monoisotopic Mass: 440.09391297
• SMILES: c1c(ccc(c1)OC(C(=O)N(c1c(cccc1)F)C)C)Oc1oc2c(n1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)oc(n2)Oc1ccc(cc1)OC(C(=O)N(c1ccccc1F)C)C
• InChI: InChI=1S/C23H18ClFN2O4/c1-14(22(28)27(2)20-6-4-3-5-18(20)25)29-16-8-10-17(11-9-16)30-23-26-19-12-7-15(24)13-21(19)31-23/h3-14H,1-2H3
• InChIKey: ADDQHLREJDZPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide
• IUPAC Traditional name: 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide
• Synonyms: 2-[4-[(6-Chloro-2-benzoxazolyl)oxy]phenoxy]-N-(2-fluorophenyl)-N-methylpropanamide; Metamifop 90%

Database IDs

• CAS Number: 256412-89-2
• PubChem SID: 164228706
• PubChem CID: 59558935

CALCULATED PROPERTIES

• Acid pKa: 13.245083
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4385934
• LogD (pH = 7.4): 5.438593
• Log P: 5.4385934
• Molar Refractivity: 111.8933 cm^3
• Polarizability: 44.54309 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Chloroform, DMSO, Methanol
• Melting Point: 77-81°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M258745

An aryloxyphenoxypropionate (AOPP) post-emergence herbicide that shows an exclusive whole plant safety to rice with a high control efficacy to annual grass weeds, especially barnyardgrass.

REFERENCES

• Doroh, M.C. et al.: Weed Technol., 26, 97 (2011)
• Zeng, Z. et al.: Nongyao, 43, 327 (2011)
• Kim, T.J. et al.: Cong. Proc. BCPC Int. Cong. Crop Sci. Technol., 2, 833 (2011)