CAS 50594-67-7 Acifluorfen-methyl (HCID 91642)

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Basic information

CAS: 50594-67-7
Standard SMILES: COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: AHGMXAFUHVRQAD-UHFFFAOYSA-N
Molecular formula: C15H9ClF3NO5
Average molar mass: 375.68 g/mol
Monoisotopic mass: 375.01213473

Overview

acifluorfen methyl ester

Names & identifiers

Preferred name: Acifluorfen-methyl
IUPAC: methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
English name: Acifluorfen methyl ester
Molecular formula: C15H9ClF3NO5
Molecular weight: 375.68

Names & synonyms

Acifluorfen-methyl50594-67-7DTXSID80415839261T4QE1KMC 10108Benzoic acid, 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitro-, methyl esterRefChem:109259DTXCID6021583methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoateACIFLUORFEN METHYL ESTERAcifluorfen-methyl [ISO]methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate

Show more names

Aciuorfen Methylmethylacifluorfenmethylacifluorfen-D3Acifluorfen Methyl Ester-D3ACIFLUORFEN METHYL ESTER STANDARDAcifluorfen Methyl Ester@100 μg/mL in MeOHAciuorfen methyl, 10 μg /μL in AcetonitrileAcifluorfen Methyl Ester @1000 μg/mL in MeOHAcifluorfen-methyl 100 μg/mL in Acetonitrile

methyl 5-(2-chloro-4-trifluoromethylphenoxy)-2-nitrobenzoateMethyl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoateUNII-9261T4QE1KAcifluorfen metaboliteMC-10108METHYL ACIFLUORFENSCHEMBL39092orb1944661

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 81.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 25
Formal charge: 0
Complexity: 499

Physicochemical properties

Melting point: 58 · 58-59 °C(Solv: acetone (67-64-1))
Boiling point: 392.3 · 392.3±42.0 °C(Predicted)
Density: 1.472 · 1.472±0.06 g/cm3(Predicted)
form: Solid-Liquid Mixture
color: White to off-white
FDA UNII: 9261 T4QE1K · 9261T4QE1K
EPA Substance Registry System: Acifluorfen-methyl (50594-67-7)
HS Code: 29252900 · 29252900

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

hs_code: 29252900

Chemistry & industry

Applications

UsesAcifluorfen-methyl is an intermediate in the synthesis of Acifluorfen-methyl-2-amino (A189975), a derivative of Acifluorfen (A795248), a herbicide.