Cloquintocet-mexyl
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Basic information
- CAS
99607-70-2- Standard SMILES
CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12- InChIKey
COYBRKAVBMYYSF-UHFFFAOYSA-N- Molecular formula
- C18H22ClNO3
- Average molar mass
- 335.8 g/mol
- Monoisotopic mass
- 335.12882124
Overview
Heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8. It is a member of quinolines, a carboxylic ester, an aromatic ether and an organochlorine compound.
Names & identifiers
- Preferred name
- Cloquintocet-mexyl
- IUPAC
- heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
- English name
- Cloquintocet-mexyl
- Molecular formula
- C18H22ClNO3
- Molecular weight
- 335.83
Names & synonyms
Cloquintocet-mexyl99607-70-2DTXSID304179499W15EH2M3CGA-185072(RS)-1-methylhexyl (5-chloroquinolin-8-yloxy)acetateDTXCID1021794Acetic acid, [(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl esterAcetic acid, ((5-chloro-8-quinolinyl)oxy)-, 1-methylhexyl esterAcetic acid, 2-((5-chloro-8-quinolinyl)oxy)-, 1-methylhexyl esterRefChem:577749CHEBI:143152
Show more names
Jiecao esterCrop safenerCloquintocet-1oquintocet-MexyLcloquitocet_mexylCloquintocet-methylAdagrasib Impurity 59Cloquintocet-mexyl >
619-447-3917-382-8Cloquintocet mexyl2-Heptyl 2-(5-Chloro-8-quinolinyloxy)acetatecloquintocet-1-methylhexyl esterCloquintocet-mexyl [ISO]Heptan-2-yl 2-((5-chloroquinolin-8-yl)oxy)acetateMFCD01632329
Database identifiers
Properties
Computed structural propertiesFilling in
- XLogP
- 5.5
- Topological polar surface area
- 48.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 366
Experimental & physicochemical properties
PesticidesPesticide (Cloquintocet-mexyl) -> USDA PDB
LogP5.03
Human DrugsPharmaceuticals
Physical DescriptionOther Solid
Collision Cross Section181.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3041794]
Physicochemical properties
- Melting point
- 69 ° · 69°
- Boiling point
- 448.4 · 448.4±30.0 °C(Predicted)
- Density
- 1.163 · 1.163±0.06 g/cm3(Predicted)
- vapor pressure
- 0 · 0-54.4Pa at 25-185.9℃
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (83.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P260, P261, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 296 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Acetic acid, 2-[(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-[(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Cloquintocet-mexyl is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
Status: Active Update: 18-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14505
Cloquintocet-mexyl: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Sens. 1 (83.4%)
Toxicology
RAIS Toxicity Values
1
OPP
0.04
OPP
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesOther
Industry UsesOther
Use Classification
Safeners
Pharmaceuticals
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Acetic acid, 2-[(5-chloro-8-quinolinyl)oxy]-, 1-methylhexyl ester: ACTIVE
Applications
DescriptionCloquintocet-mexyl is a colourless crystalline herbicide safener. It is categorized as Class III toxin.
UsesCloquintocet-mexyl is used as a herbicide.
UsesCloquintocet-mexyl is a herbicide. It is used to control coarse annual grass of the family poaceae (gramineae). lt was developed by the swiss ciba geigy in the 1980s and the patent has expired.
Additional notes
DefinitionChEBI: Heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8. It is an aromatic ether, an organochlorine compound, a member of quinolines and a carboxylic ester.
Related reactions
1 records
Compound notes
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