3D Mol Similar

Quizalofop-p-ethyl

Iupac Name：ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate

CAS No.: 100646-51-3

Molecular Weight：372.805

Modify Date.: 2022-11-10 22:19

Introduction: Post-emergence herbicide for control of grassy weeds in broad-leaved crops. Herbicide. View more+

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1. Names and Identifiers

1.1 Name: Quizalofop-p-ethyl
1.2 Synonyms: (R)-Quizalofop Ethyl 2-(4-((6-chloro-2-quinoxalinyl)oxy)phenoxy)-, ethyl ester, (r)-propanoic acid DPX-Y6202 DPX-Y6202, Quinofop-ethyl, Ethyl (R)-2-[4-(6-chloro-2-quinoxalyloxy)phenoxy]propionate ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionate ethyl (2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoate Ethyl (2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propionate ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate EXP-3864 FBC-32197 MFCD01697481 Quizalofop ethyl ester QUIZALOFOP-PETHYLESTER

1.3 CAS No.: 100646-51-3

1.4 CID: 1617113

1.5 EINECS(EC#): 600-119-3

1.6 Molecular Formula: C19H17ClN2O4 (isomer)

1.7 Inchi: InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1

1.8 InChkey: OSUHJPCHFDQAIT-GFCCVEGCSA-N

1.9 Canonical Smiles: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl

1.10 Isomers Smiles: CCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl

2. Properties

2.1 Density: 1.301

2.1 Melting point: 76-77℃

2.1 Boiling point: 503.9°Cat760mmHg

2.1 Refractive index: 1.604

2.1 Flash Point: 258.6°C

2.1 Precise Quality: 372.08800

2.1 PSA: 70.54000

2.1 logP: 4.40590

2.1 Solubility: 0.04 g/100 mL

2.2 Appearance: White powder crystal

2.3 Color/Form: Colorless crystals

2.4 pKa: -1.39±0.48(Predicted)

2.5 Water Solubility: 0.04 g/100 mL

2.6 Stability: Stable at 50 deg C for 90 days. Stable in organic solvents at 40 deg C for 90 days. Unstable to light (DT50 10-30 days). Stable at pH 3-7.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 58 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 58 companies. For more detailed information, please visit ECHA C&L website

Of the 8 notification(s) provided by 57 of 58 companies with hazard statement code(s):

H302 (63.16%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (45.61%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H400 (47.37%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (52.63%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
H413 (45.61%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P270, P273, P280, P301+P312, P302+P352, P312, P322, P330, P363, P391, and P501

3.2 Methods of Manufacturing: 4-Chloro-o-phenylenediamine; + glyoxylic acid; + 2-(4-chlorophenoxy)propionic acid; + ethanol; (condensation/ether formation/esterification)

3.3 Usage: Post-emergence herbicide for control of grassy weeds in broad-leaved crops. Herbicide.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R21/22

4.1 Safety Statements: 36/37

4.1 Octanol/Water Partition Coefficient: log Kow= 4.28

4.2 Hazard Declaration: H302-H312-H413

4.2 RIDADR: UN3077 9/PG 3

4.2 Caution Statement: P280

4.2 Formulations/Preparations: USEPA/OPP Pesticide Code 128711; Trade Names: Targa, Assure, DPX-Y6202, INY-6202, NC 302, NCI-96683, FBC-32197, EXP-3864, Pilot.
Emulsifiable concentrate, suspension concentrate

4.3 WGK Germany: 3

4.3 RTECS: UA2458257

4.3 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :: UA2458257

CHEMICAL NAME :: Propanoic acid, 2-(4-((6-chloro-2-quinoxalinyl)oxy)phenoxy)-, ethyl ester, (R)-

CAS REGISTRY NUMBER :: 100646-51-3

LAST UPDATED :: 199109

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C19-H17-Cl-N2-O4

MOLECULAR WEIGHT :: 372.83

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1182 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: FMCHA2 Farm Chemicals Handbook. (Meister Pub., 37841 Euclid Ave., Willoughy, OH 44094) Volume(issue)/page/year: -,C260,1991

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H413 May cause long lasting harmful effects to aquatic life
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

Mass spectrum (electron ionization)

7. Other Information

7.0 General Description: Quizalofop-p-ethyl is a post-emergence herbicide, which belongs to the aryloxyphenoxypropionate group of herbicides. It commonly finds applications in annual and perennial weed control management.

7.1 Uses: Post-emergence herbicide for control of grassy weeds in broad-leaved crops. Herbicide.

7.2 Purification Methods: This (±)-herbicide forms white crystals from Me2CO/EtOH and sublimes in vacuo. Large quantities can be distilled at high vacuum. Its solubilities at 20o in g/10mL are 0.09 (EtOH), 1.1 (Me2CO), 1.2 (xylene), 2.9 (*C6H6), and is nearly insoluble in H2O (0.3mg/L). The (±)-acid has [95977-28-9]. The R-ester enantiomer has m 76-77o (pale brown crystals from EtOH), [ ] D 20 + 3 5 . 9o (EtOH). It is the more active fatty acid synthase inhibitor (designated DPX-Y6202) used to control grassy weeds in broadleaf crops.

8. Computational chemical data

Molecular Weight: 372.805g/mol
Molecular Formula: C₁₉H₁₇ClN₂O₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 372.0876847
Monoisotopic Mass: 372.0876847
Complexity: 459
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 70.5
Heavy Atom Count: 26
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIAAAAACB7hliY+zrIIFACoATT3TAaCiCQxdyAI2CF/fpgPZuLFs5+fOCjkwBHa6AfQQAAAAQBAAAIAACACAIAABAAAQAAAAAAAAA==

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