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Acetic acid,2-(2,4-dichlorophenoxy)-, 2-methylpropyl ester (1713-15-1)

Identification
Name:Acetic acid,2-(2,4-dichlorophenoxy)-, 2-methylpropyl ester
Synonyms:Aceticacid, (2,4-dichlorophenoxy)-, 2-methylpropyl ester (9CI);Acetic acid,(2,4-dichlorophenoxy)-, isobutyl ester (6CI,7CI,8CI);2,4-D Isobutyl ester;2,4-Dichlorophenoxyacetic acid isobutyl ester;Isobutyl 2,4-D;Isobutyl2,4-dichlorophenoxyacetate;NSC 409768;
CAS:1713-15-1
EINECS: 216-992-5
Molecular Formula: C12H14O3Cl2
Molecular Weight: 350.37
InChI: InChI=1/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
Molecular Structure: (C12H14O3Cl2) Aceticacid, (2,4-dichlorophenoxy)-, 2-methylpropyl ester (9CI);Acetic acid,(2,4-dichlorophenoxy)-, i...
Properties
Transport:3348
Melting Point: 7
Flash Point: 128.9°C
Boiling Point: 338.2°Cat760mmHg
Density:1.238g/cm3
Stability:No data.
Refractive index:1.516
Solubility:Insoluble
Specification:

The Isobutyl 2,4-dichlorophenoxyacetate with the cas number 1713-15-1 is also called 2,4-Dichlorophenoxyacetic acid isobutyl ester. Both the systematic name and IUPAC name are 2-methylpropyl 2-(2,4-dichlorophenoxy)acetate. Its EINECS registry number is 216-992-5. The molecular formula is C12H14O3Cl2. The product's category is Pharmaceutical Raw Materials.

The properties of the chemical are: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.06; (4)ACD/LogD (pH 7.4): 4.06; (5)ACD/BCF (pH 5.5): 720.82; (6)ACD/BCF (pH 7.4): 720.82; (7)ACD/KOC (pH 5.5): 3865.77; (8)ACD/KOC (pH 7.4): 3865.77; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 67.61 cm3; (15)Molar Volume: 223.7 cm3; (16)Polarizability: 26.8×10-24cm3; (17)Surface Tension: 38.3 dyne/cm; (18)Enthalpy of Vaporization: 58.15 kJ/mol; (19)Vapour Pressure: 0.0001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(Cl)ccc1OCC(=O)OCC(C)C
(2)InChI: InChI=1/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
(3)InChIKey: GPSGZZSRFJXXBA-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 500mg/kg (500mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 550, 1986.
rabbit LD50 skin > 2gm/kg (2000mg/kg)   Fundamental and Applied Toxicology. Vol. 9, Pg. 423, 1987.
rat LD50 oral 300mg/kg (300mg/kg)   National Technical Information Service. Vol. PB85-143766,

Packinggroup: III
Flash Point: 128.9°C
Storage Temperature: Store at ambient temperatures with open venting.
Usage:Herbicide.
Safety Data
 

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