3D Mol Similar

DICHLOFENTHION

: Iupac Name：(2,4-dichlorophenoxy)-diethoxy-sulfanylidene-λ5-phosphane; CAS No.: 97-17-6; Molecular Weight：315.153181; Modify Date.: 2022-10-26 08:51; Introduction:
DICHLOFENTHION, with the chemical formula C10H14Cl2O2PS and CAS registry number 97-17-6, is a compound known for its use as an organophosphorus insecticide. This colorless to light yellow liquid is characterized by its dichloro and phosphorothioate functional groups. It is commonly used to control a wide range of pests in agriculture and horticulture, including aphids, mites, and whiteflies. DICHLOFENTHION acts by inhibiting the activity of acetylcholinesterase, an enzyme essential for the proper functioning of the nervous system in insects. However, it is important to note that DICHLOFENTHION has been classified as a hazardous substance and should be handled with care. It is recommended to follow proper safety precautions and guidelines when using this compound.
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1. Names and Identifiers

: 1.1 Name; DICHLOFENTHION; 1.2 Synonyms; (2,4-dichlorophenoxy)-diethoxy-sulfanylidene-Λ5-phosphane EINECS 202-564-5 MFCD00045182 nemacidevc-13 O-(2,4-dichlorophenyl) O,O-diethyl phosphorothioate o,o-diaethyl-o-2,4-dichlor-phenyl-monothiophosphat O,O-Diaethyl-O-2,4-dichlorphenyl-thionophosphat O,O-Diethyl O-(2,4-dichlorophenyl) thiophosphate O,O-Diethyl-O-(2,4-dichloor-fenyl)-monothiofosfaat o,o-diethylo-2,4-dichlorophenylthiophosphate O,O-Dietil-O-(2,4-dicloro-fenil)-monotiofosfato O-2,4-dichlorophenyl O,O-diethyl phosphorothioate v-c1-13; View all

1.3 CAS No.: 97-17-6

1.4 CID: 7328

1.5 EINECS(EC#): 202-564-5

1.6 Molecular Formula: C10H13Cl2O3PS (isomer)

1.7 Inchi: InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3

1.8 InChIkey: WGOWCPGHOCIHBW-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl

1.10 Isomers Smiles: CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl

2. Properties

2.1 Density: 1.313

2.1 Melting point: 100 °C

2.1 Boiling point: 166(0.0133kPa)

2.1 Refractive index: 1.545

2.1 Flash Point: 100 °C

2.1 Precise Quality: 313.97000

2.1 PSA: 69.59000

2.1 logP: 5.32030

2.1 Solubility: 245ug/L(25 ºC)

2.2 Color/Form: COLORLESS LIQUID

2.3 Decomposition: WHEN HEATED TO DECOMP...EVOLVES HIGHLY TOXIC /HYDROGEN CHLORIDE/ FUMES. SOME ORGANIC DECOMP TO YIELD PHOSGENE. /CHLORIDES/

2.4 Water Solubility: MISCIBLE WITH MOST ORGANIC SOLVENTS; SLIGHTLY SOLUBLE IN WATER.
SOL IN ETHANOL, ETHER, BENZENE
SOLUBILITY IN WATER: 0.245 MG/L @ 25 DEG C; MISCIBLE WITH KEROSENE

2.5 Spectral Properties: INDEX OF REFRACTION: 1.5291 @ 25 DEG C/D
Intense mass spectral peaks: 279 m/z (100%), 223 m/z (50%), 281 m/z (42%), 162 m/z (42%)

2.6 Stability: NON-VOLATILE

2.7 StorageTemp: 0-6°C

3. Use and Manufacturing

3.1 Usage: Nematocide, insecticide.

4. Safety and Handling

4.1 Symbol: GHS07, GHS09

4.1 Hazard Codes: Xn; N

4.1 Signal Word: Warning

4.1 Risk Statements: R22;R50/53

4.1 Safety Statements: 60-61

4.1 Packing Group: III

4.1 Octanol/Water Partition Coefficient: LogP= 5.14

4.2 Hazard Class: 6.1(b)

4.2 Hazard Declaration: H302-H410

4.2 RIDADR: UN 2810

4.2 Safety Profile: Poison by ingestion and skin contact. A very toxic insecticide. Mutation data reported. See also ESTERS and PARATHION. When heated to decomposition it emits very toxic fumes of POx, SOx, and Cl-. DICHLOFENTHION Preparation Products And Raw materials Raw materials

4.3 Caution Statement: P273-P501

4.3 Formulations/Preparations: 'MOBILAWN': EC (250 & 750 G AI/L); GRANULES (100 G/KG).
V-C 13 NEMACIDE: 80% AI AND 20% EMULSIFIER.
EMULSIFIABLE CONCENTRATE
TECHNICAL PRODUCT IS OF 95-97% PURITY.
Mixed formulations: (dichlofenthion +) thiram

4.4 WGK Germany: 3

4.4 RTECS: TF0350000

4.4 Safety: Poison by ingestion and skin contact. A very toxic insecticide. Mutation data reported. See also ESTERS and PARATHION. When heated to decomposition it emits very toxic fumes of PO_x, SO_x, and Cl⁻.
Safety Information of Dichlorofenthion (CAS NO.97-17-6):
Hazard Codes: Xn,N
Risk Statements: 22-50/53
22: Harmful if swallowed
50: Very Toxic to aquatic organisms
53: May cause long-term adverse effects in the aquatic environment
Safety Statements: 60-61
60: This material and/or its container must be disposed of as hazardous waste
61: Avoid release to the environment. Refer to special instructions safety data sheet; View all

4.5 Specification: Dichlorofenthion ,its CAS NO. is 97-17-6,the synonyms is Ecp ; Nemacide vc-13(r) ; O-2,4-dichlorophenyl-o,o-diethyl-phosphorothioate ; O-(2 4-dichlorophenyl) o o-diethylphosphorothionate ; Phosphorothioic acid o-(2,4-dichlorophenyl) o,o-diethyl ester ; O,o-diethyl-o-(2,4-dichlorophenyl)-phosphorothioate ; Mobilawn(r) .

4.6 Toxicity

1.	sce-hmn:lyms 2 mg/L	MUREAV Mutation Research. 102 (1982),89.
2.	orl-rat LD50:172 mg/kg	FAATDF Fundamental and Applied Toxicology. 7 (1986),299.
3.	skn-rat LD50:355 mg/kg	FAATDF Fundamental and Applied Toxicology. 7 (1986),299.
4.	skn-rbt LD50:6000 mg/kg	31ZOAD Pesticide Manual. 1 (1968),136.
5.	orl-pgn LD50:75 mg/kg	ASTTA8 ASTM Special Technical Publication .(American Society for Testing Materials,Philadelphia, PA.: )1979,157.
6.	orl-ckn LD50:148 mg/kg	TXAPA9 Toxicology and Applied Pharmacology. 11 (1967),49.
7.	orl-qal LD50:316 mg/kg	ASTTA8 ASTM Special Technical Publication .(American Society for Testing Materials,Philadelphia, PA.: )1979,157.
8.	orl-mam LD50:270 mg/kg	FMCHA2 Farm Chemicals Handbook .(Meister Publishing,Willoughy, OH.: )1983,C160.
9.	orl-bwd LD50:14 mg/kg	TXAPA9 Toxicology and Applied Pharmacology. 21 (1972),315.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, 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	Warning
Hazard statement(s)	H302 Harmful if swallowed H400 Very toxic to aquatic life 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. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P391 Collect spillage.
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. Synthesis Route

97-17-6Total: 3 Synthesis Route

38176-72-6

97-17-6 27 Suppliers

Literatures:
US2887505 , ;
Yield: null

2524-04-1

120-83-2 160 Suppliers

97-17-6 27 Suppliers

Literatures:
Fudala, Louise; Lewin, Anita H. Journal of Labelled Compounds and Radiopharmaceuticals, 1998 , vol. 41, # 1 p. 81 - 84
Yield: ~59%

3757-76-4

2524-04-1

97-17-6 27 Suppliers

Literatures:
Zhurnal Obshchei Khimii, , vol. 23, p. 1357,1358; engl. Ausg. S. 1419, 1420
Yield: null

7. Precursor and Product

precursor:

120-83-2

38176-72-6

3757-76-4

product :

3279-62-7

8. Other Information

8.0 Merck: 13,3069

8.1 BRN: 1993440

8.2 Uses: Nematocide, insecticide.

8.3 Safety Profile: Poison by ingestion and skin contact. A very toxic insecticide. Mutation data reported. See also ESTERS and PARATHION. When heated to decomposition it emits very toxic fumes of POx, SOx, and Cl-.

8.4 用途: Dichlofenthion is a phosphorothioate which is primarily used as a pesticide and nematicide.

9. Computational chemical data

Molecular Weight: 315.153181g/mol
Molecular Formula: C₁₀H₁₃Cl₂O₃PS
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 313.9700078
Monoisotopic Mass: 313.9700078
Complexity: 270
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 59.8
Heavy Atom Count: 17
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: AAADccBwMAJGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAACAACAagkCIyBoAAARCAACBCAAACAAAgJUAIiAAGC4gIJiKBExKAMAAkwBEIiAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==