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Butyl 2,4-dichlorophenoxyacetate

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Name

Butyl 2,4-dichlorophenoxyacetate

EINECS 202-364-8
CAS No. 94-80-4 Density 1.24 g/cm3
PSA 35.53000 LogP 3.71550
Solubility <0.1 g/100 mL at 21 °C Melting Point 9oC
Formula C12H14Cl2O3 Boiling Point 343.9 °C at 760 mmHg
Molecular Weight 277.147 Flash Point 132 °C
Transport Information UN 3082 Appearance clear colorless to light brown liquid
Safety 26-29-36/37-46-60-61 Risk Codes 22-43-50/53
Molecular Structure Molecular Structure of 94-80-4 (Acetic acid,2-(2,4-dichlorophenoxy)-, butyl ester) Hazard Symbols HarmfulXn,DangerousN
Synonyms

Aceticacid, (2,4-dichlorophenoxy)-, butyl ester (6CI,8CI,9CI);2,4-DBE;2,4-Dichlorophenoxyacetic acid n-butyl ester;Butapon;Butyl 2,4-D;Butyl dichlorophenoxyacetate;EssoHerbicide 10;Esteron 400BR;Fernesta;Hi-Ester 2,4-D;Lironox;NSC 409767;

 

Butyl 2,4-dichlorophenoxyacetate Synthetic route

18991-98-5

n-butyl bromoacetate

120-83-2

2,4-dichlorophenol

94-80-4

Fernesta

Conditions
ConditionsYield
With potassium fluoride; potassium iodide In 1,2-dimethoxyethane at 120℃; for 24h;99.2%
590-02-3

butyl chloroacetate

120-83-2

2,4-dichlorophenol

94-80-4

Fernesta

Conditions
ConditionsYield
With potassium fluoride; potassium iodide at 120℃; for 24h;99%
Stage #1: 2,4-dichlorophenol With sodium hydroxide In toluene at 110℃; for 2h;
Stage #2: butyl chloroacetate at 110℃; for 1.5h;
97.9%
Stage #1: 2,4-dichlorophenol With potassium hydroxide In water at 90℃;
Stage #2: butyl chloroacetate With N,N-dimethyl-formamide In water at 150℃; for 0.5h; Reagent/catalyst; Temperature;
1928-38-7

methyl 2,4-dichlorophenoxyacetate

71-36-3

butan-1-ol

94-80-4

Fernesta

Conditions
ConditionsYield
With SQD-65 at 80℃; for 4h;98.62%
590-02-3

butyl chloroacetate

3757-76-4

sodium 2,4-dichlorophenolate

94-80-4

Fernesta

Conditions
ConditionsYield
for 3h;
for 4h; Large scale;
at 120℃; for 3h;
at 120℃; for 3h;
18991-98-5

n-butyl bromoacetate

3757-76-4

sodium 2,4-dichlorophenolate

94-80-4

Fernesta

Conditions
ConditionsYield
for 3h;
94-80-4

Fernesta

94-75-7

2,4-Dichlorophenoxyacetic acid

Conditions
ConditionsYield
With water; sodium hydroxide for 0.5h; Reflux;99.3%
With toluene-4-sulfonic acid In water; butan-1-ol at 120℃; for 2h;99.3%
Stage #1: Fernesta With sodium hydroxide at 100℃; for 23h;
Stage #2: With sulfuric acid
2200 kg
75-21-8

oxirane

94-80-4

Fernesta

75-50-3

trimethylamine

2,4-dichlorophenoxyacetic acid choline

Conditions
ConditionsYield
at 60℃; for 5h;
1653-40-3

6-methylheptanol

94-80-4

Fernesta

3035-67-4

2,4-dichlorophenoxyacetic acid isooctyl ester

Conditions
ConditionsYield
With macroporous styrene strong basic anion exchange resin D201OH at 120℃; for 4h;330.87 g

Butyl 2,4-dichlorophenoxyacetate Consensus Reports

IARC Cancer Review: Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 15 (1977),p. 111.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210)

Butyl 2,4-dichlorophenoxyacetate Specification

The Butyl dichlorophenoxyacetate, with the CAS registry number 94-80-4, is also known as Acetic acid, 2-(2,4-dichlorophenoxy)-, butyl ester. It belongs to the product categories of Pharmaceutical Raw Materials; Herbicide; Phenoxy structure Method Specific; 2000/60/EC; Alphabetic; B; BI-BZEnvironmental Standards; European Community: ISO and DIN; Herbicides; MetabolitesPesticides&Metabolites; Pesticides&Metabolites. Its EINECS registry number is 202-364-8. Its IUPAC name is called butyl 2-(2,4-dichlorophenoxy)acetate. This chemical's classification codes are Agricultural Chemical; Growth regulator / Fertilizer; Herbicide; Reproductive Effect; Tumor data. The storage store of this chemical should close containers in a cool, dry, well-ventilated area and avoid exposure to direct sunlight.

Physical properties of Butyl dichlorophenoxyacetate: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.25; (4)ACD/LogD (pH 7.4): 4.25; (5)ACD/BCF (pH 5.5): 994.57; (6)ACD/BCF (pH 7.4): 994.57; (7)ACD/KOC (pH 5.5): 4867.53; (8)ACD/KOC (pH 7.4): 4867.53; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.517; (13)Molar Refractivity: 67.66 cm3; (14)Molar Volume: 223.3 cm3; (15)Surface Tension: 39.3 dyne/cm; (16)Density: 1.24 g/cm3; (17)Flash Point: 132 °C; (18)Enthalpy of Vaporization: 58.78 kJ/mol; (19)Boiling Point: 343.9 °C at 760 mmHg; (20)Vapour Pressure: 6.81E-05 mmHg at 25°C.

Preparation: First, the chlorination of phenol can generate 2,4 - dichlorophenol. Then, it neutralizes with the alkaline solution and react with sodium chloroacetate, the product is 2,4-D sodium salt.Finally, it then proceed esterification with the alcohol. At last, it will generate Butyl dichlorophenoxyacetate.

Uses of Butyl dichlorophenoxyacetate: It can be used as agricultural herbicides. It also can be used as broad spectrum, hormone-type herbicides which has a good systemic pesticide. Typically used for paddy and wheat fields, main use it to prevent and kill off formulations gramineous crop field of dicotyledonous weeds, heterosexual sally families and some malignant weeds such as Monochoria grass, Potamogeton, small triangular grass, Polygonum, Alopecurus, ragweed, wild amaranth, quinoa and so on.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health and may present an immediate or delayed danger to one or more components of the environment. It is harmful if swallowed. In addition, it may cause sensitisation by skin contact. This chemical is very toxic to aquatic organisms which may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing and gloves. If swallowed, you must seek medical advice immediately and show this container or label. This material and its container must be disposed of as hazardous waste. What's more, you should avoid releasing it to the environment. When you will use it, please refer to special instructions/safety data sheet.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl
(2)InChI: InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3
(3)InChIKey: UQMRAFJOBWOFNS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 oral 780mg/kg (780mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 29, 1982.
mouse LD50 oral 425mg/kg (425mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 29, 1982.
mouse LD50 unreported 380mg/kg (380mg/kg)   Hygiene and Sanitation Vol. 31(7-9), Pg. 383, 1966.
rabbit LD50 skin > 2gm/kg (2000mg/kg)   Fundamental and Applied Toxicology. Vol. 9, Pg. 423, 1987.
rat LD50 oral 600mg/kg (600mg/kg)   Fundamental and Applied Toxicology. Vol. 9, Pg. 423, 1987.
rat LD50 unreported 920mg/kg (920mg/kg)   Hygiene and Sanitation Vol. 31(7-9), Pg. 383, 1966.

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