Flumiclorac-pentyl

HCID 443048

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Basic information

CAS: 87546-18-7
Standard SMILES: CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: IRECWLYBCAZIJM-UHFFFAOYSA-N
Molecular formula: C21H23ClFNO5
Average molar mass: 423.9 g/mol
Monoisotopic mass: 423.12487874

Overview

Flumiclorac pentyl is a pyrroline.

Names & identifiers

Preferred name: Flumiclorac-pentyl
IUPAC: pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
English name: FLUMICLORAC-PENTYL
Molecular formula: C21H23ClFNO5
Molecular weight: 423.86

Names & synonyms

Flumiclorac-pentyl87546-18-7SumiverdeResourceFlumiclorac pentylDTXSID203255467CZ8IH915Acetic acid, (2-chloro-4-fluoro-5-(1,3,4,5,6,7-hexahydro-1,3-dioxo-2H-isoindol-2-yl)phenoxy)-, pentyl esterDTXCID0012554S-23031V-23031ACETIC ACID, 2-(2-CHLORO-4-FLUORO-5-(1,3,4,5,6,7-HEXAHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)PHENOXY)-, PENTYL ESTER

Show more names

pentyl-[2-chloro-5-(cyclohex-1-ene-1,2-dicarboxamido)-4-fluorophenoxy] acetateS 2303V 23031S 23031Pentyl esterFlumiclorac-pefluMiclorac-penty

pentyl 2-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-4-fluorophenoxy]acetatepentyl 2-(2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-4-fluorophenoxy)acetateRefChem:1085415618-030-3Flumiclorac-pentyl [ISO]UNII-67CZ8IH915pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetateFLUMICIORAC-PENTYL

Database identifiers

CAS: 87546-18-7
PubChem CID: 443048
DTXSID: DTXSID2032554
ChEMBL: CHEMBL1897630
ChEBI: CHEBI:5104
UNII: 67CZ8IH915
EC Number: 618-030-3
Nikkaji: J660.020D

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 72.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 29
Formal charge: 0
Complexity: 654

Experimental & physicochemical properties

Pesticides · 4 items

Herbicides

Active substance -> EU Pesticides database: Not approved

Pesticides -> Herbicides, Protox-Inhibiting

Pesticide (Flumiclorac pentyl) -> USDA PDB

LogP4.99

Collision Cross Section196.2 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2032554]

Physicochemical properties

Melting point: 90 · 90-91℃
Boiling point: 558 · 558.0±50.0 °C(Predicted)
Density: 20 · d20 1.3316
storage temp.: 0 · 0-6°C
pka: -2.32 · -2.32±0.20(Predicted)
FDA UNII: 67 CZ8IH915 · 67CZ8IH915
EPA Substance Registry System: Flumiclorac-pentyl (87546-18-7)
Pesticides Freedom of Information Act (FOIA): Flumiclorac pentyl
HS Code: 29251900 · 29251900
Toxicity: 50 in · LD50 in rats (mg/kg): >5000 orally; >2000 dermally (Kamoshita)

Safety & regulation

Hazard information

Regulatory InformationFlumiclorac pentyl is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

Hazards SummaryNo evidence of reproductive, developmental, or neurological toxicity; [Reference #1] Causes changes in clotting factors in 90-day intermittent oral study of dogs; [RTECS]

Toxicology

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

RAIS Toxicity Values · 2 items

OPP

EPA Human Health Benchmarks for Pesticides · 5 items

Flumiclorac pentyl

6000

General Population

Human Health Benchmarks for Pesticides - 2021 Update

Safety data

hs_code: 29251900
Toxicity: LD50 in rats (mg/kg): >5000 orally; >2000 dermally (Kamoshita)

Chemistry & industry

Uses & manufacturing

Uses · 3 items

Used as post-emergence herbicide for field corn, soybeans, and non-crop areas (i.e. industrial, roadside, and public areas); [Reference #1]

Farming (Pesticides) [Category: Industry]

This is a man-made compound that is used as a pesticide.

Applications · 3 items

DescriptionFlumiclorac-pentyl is a herbicide for problematic broadleaved weeds. It has a low aqueous solubility, is volatile and, based on its chemical properties, whilst it is mobile it is not expected to leach to groundwater. It tends not to be persistent in soil and aquatic systems degrading by both hydrolysis and photolysis. It has a low mammalian toxicity and is a recognised irritant. It is moderately toxic to fish and aquatic invertebrates, and relatively non-toxic to honeybees.

UsesFlumiclorac-pentyl is a herbicide.

UsesHerbicide.