Quinalphos
- Iupac Name：diethoxy-quinoxalin-2-yloxy-sulfanylidene-λ5-phosphane
- CAS No.: 13593-03-8
- Molecular Weight：298.297861
- Modify Date.: 2022-11-22 20:57
- Introduction: Quinalphos is used to control both chewing and sucking insectsand mites in a large number of different crops.
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1. Names and Identifiers
- 1.1 Name
- Quinalphos
- 1.2 Synonyms
BAY 77049 Bayer 77049 Bayrusil Chinalphos Diethchinalphion Diethquinalphion Diethyl 2-quinoxalyl phosphorothionate Diethyl 2-quinoxalylphosphorothionate Diethyl O-(2-quinoxalyl) phosphorothioate Ekalux Ekalux 25EC Ekalux G5 Kinalux O,O-Diethyl O-(2-quinoxalyl) phosphorothionate O,O-Diethyl O-(2-quinoxalyl)phosphorothionate O,O-Diethyl O-(quinoxalin-2-yl) thiophosphate O,O-Diethyl O-2-quinoxalinyl phosphorothioate O,O-Diethyl-O-(2-quinoxalyl)thiophosphate O,O-DiethylO-2-quinoxalinyl phosphorothioate O,O-Diethyl-O-quinoxal-2-yl thionophosphate Oleoekalux Phosphorothioic acid, O,O-diethyl O-2-quinoxalinyl ester Quinalfos Quinaltaf SAN 6538 SAN 6626 Sandoz 6538 Sandoz 6626
- 1.3 CAS No.
- 13593-03-8
- 1.4 CID
- 26124
- 1.5 EINECS(EC#)
- 237-031-6
- 1.6 Molecular Formula
- C12H15N2O3PS (isomer)
- 1.7 Inchi
- InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
- 1.8 InChkey
- JYQUHIFYBATCCY-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1
- 1.10 Isomers Smiles
- CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1
2. Properties
- 2.1 Density
- 1.306
- 2.1 Melting point
- 31-32oC
- 2.1 Boiling point
- 387 °C at 760 mmHg
- 2.1 Refractive index
- 1.5624
- 2.1 Flash Point
- 187.9 °C
- 2.1 Precise Quality
- 298.05400
- 2.1 PSA
- 95.37000
- 2.1 logP
- 3.95670
- 2.1 Solubility
- 17.8 mg l-1 (22-23 °C)
- 2.2 Appearance
- Crystalline
- 2.3 pKa
- -1.05±0.30(Predicted)
- 2.4 Water Solubility
- In water, 17.8 mg l -1 (22-23 °C)
- 2.5 Stability
- Stable at normal temperatures and pressures.
- 2.6 StorageTemp
- APPROX 4°C
3. Use and Manufacturing
- 3.1 Methods of Manufacturing
- Using o-phenylenediamine, chloroacetic acid and hydrogen peroxide as raw materials, the intermediate 2-hydroxyquinoxaline is prepared, and then condensed with O, O-diethylthiophosphoryl chloride in acetonitrile and potassium carbonate to obtain quinosulfide phosphorus.?Raw material consumption quota: 1200kg/t o-phenylenediamine, 1150kg/t chloroacetic acid, 800kg/t O, O-diethylthiophosphoryl chloride.
- 3.2 Usage
- Quinalphos is used to control both chewing and sucking insectsand mites in a large number of different crops.
4. Safety and Handling
- 4.1 Symbol
- GHS05, GHS06, GHS09
- 4.1 Hazard Codes
- T; N; Xn; F
- 4.1 Signal Word
- Danger
- 4.1 Risk Statements
- R21
- 4.1 Safety Statements
- 22-36/37-45-60-61-26
- 4.1 Packing Group
- II
- 4.1 Hazard Class
- 6.1(a)
- 4.1 Hazard Declaration
- H300 + H330-H311-H318-H410
- 4.1 RIDADR
- 2783
- 4.1 Safety Profile
- Poison by ingestion, inhalation, skin contact, parenteral, and intraperitoneal routes. Experimental reproductive effects. Mutation data reported. An insecticide. When heated to decomposition it emits very toxic fumes of NOx, POx, and SOx
- 4.2 Caution Statement
- Missing Phrase - N15.00950417-P280-P302 + P352 + P312-P304 + P340 + P310-P305 + P351 + P338 + P310
- 4.2 WGK Germany
- 3
- 4.2 RTECS
- TF6125000
- 4.2 Safety
-
Poison by ingestion, inhalation, skin contact, parenteral, and intraperitoneal routes. Experimental reproductive effects. Mutation data reported. An insecticide. When heated to decomposition it emits very toxic fumes of NOx, POx, and SOx.
?
Hazard Codes:T,N,Xn,F
T:Toxic.gif)
N:Dangerous for the environment.gif)
Xn:Harmful.gif)
F:Highly Flammable.gif)
Risk Statements
R21:Harmful in contact with skin.
R25:Toxic if swallowed.
R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R36:Irritating to the eyes.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R11:Highly Flammable.
Safety Statements
S22:Do not breathe dust .
S36/37:Wear suitable protective clothing and gloves .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S60:This material and/or its container must be disposed of as hazardous waste .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
RIDADR:2783
RTECS:TF6125000
HazardClass:6.1(a)
PackingGroup:II
- 4.3 Toxicity
- Oral-rat LD50: 26 mg/kg; Oral-Mouse LD50: 107 mg/kg
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 3
Acute toxicity - Dermal, Category 4
Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Danger |
| Hazard statement(s) | H301 Toxic if swallowed H312 Harmful in contact with skin H410 Very toxic to aquatic life with long lasting effects |
| 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+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P362+P364 Take off contaminated clothing and wash it before reuse. P391 Collect spillage. |
| Storage | P405 Store locked up. |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
13593-03-8Total: 2 Synthesis Route
9. Other Information
- 9.0 BRN
- 754823
- 9.1 Safety Profile
- Poison by ingestion, inhalation, skin contact, parenteral, and intraperitoneal routes. Experimental reproductive effects. Mutation data reported. An insecticide. When heated to decomposition it emits very toxic fumes of NOx, POx, and SOx
- 9.2 Metabolic pathway
- In methanol solution, quinalphos undergoes photodegradation reactions of isomerization, oxidation, and deesterification, together with other degradation reactions, resulting in several degradation products. However, the photolysis of quinalphos in ethanol solution yields the two products, O,O-diethyl-O-(3- ethoxyquinoxalin-2-yl)phosphorothioate and O,O- diethyl-O-[3(1-hydroxyethyl)-quinoxalin- 2yl]phosphorothioate, both of which are derived from the reaction of the photoexcited quinalphos molecule with the solvent.
- 9.3 Storage Conditions
- Using o-phenylenediamine, chloroacetic acid and hydrogen peroxide as raw materials, the intermediate 2-hydroxyquinoxaline is prepared, and then condensed with O, O-diethylthiophosphoryl chloride in acetonitrile and potassium carbonate to obtain quinosulfide phosphorus.?Raw material consumption quota: 1200kg/t o-phenylenediamine, 1150kg/t chloroacetic acid, 800kg/t O, O-diethylthiophosphoryl chloride.
- 9.4 Collision Cross Section
- 165.1 ?2 [M+H]+ [CCS Type: TW]|168.54 ?2 [M-H]-
- 9.5 Storage features
- The warehouse is ventilated, low temperature and dry; stored and transported separately from food materials
- 9.6 Mesh
- Pesticides designed to control insects that are harmful to man. The insects may be directly harmful, as those acting as disease vectors, or indirectly harmful, as destroyers of crops, food products, or textile fabrics. (See all compounds classified as Insecticides.)
- 9.7 Mesh Entry Terms
- Bayer 77049
- 9.8 Use Classification
- Agrochemicals -> Insecticides
10. Computational chemical data
- Molecular Weight: 298.297861g/mol
- Molecular Formula: C12H15N2O3PS
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 298.05410052
- Monoisotopic Mass: 298.05410052
- Complexity: 322
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 85.6
- Heavy Atom Count: 19
- Defined Atom Stereocenter Count: 0
- 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: AAADccBzMAJAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAAACAACAjhlgY+xLIIERCgATRnRASCgCQxUiAI2CA7dJgKYOLAkZGUIAhggADYyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
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