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CAS No. 81777-89-1 Density 1.223 g/cm3
PSA 29.54000 LogP 2.57790
Solubility 在水中的溶解度1.1g/L,易容于丙酮,乙腈、氯仿、环已酮、二氯甲烷、甲醇、甲笨等有机溶剂 Melting Point 25 °C
Formula C12H14ClNO2 Boiling Point 317.6 °C at 760 mmHg
Molecular Weight 239.702 Flash Point 145.9 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 20/22-36/38
Molecular Structure Molecular Structure of 81777-89-1 (Clomazone) Hazard Symbols HarmfulXn

2-((2-Chlorophenyl)methyl)-4,4-dimethyl-3-isoxazolidinone;2-(2-Chlorobenzyl)-4,4-dimethyl-1,2-oxazolidin-3-one;2-(2-Chlorobenzyl)-4,4-dimethylisoxazolidin-3-one;CCRIS 9263;EPA Pesticide Chemical Code 125401;FMC 57020;

Article Data 13

Clomazone Specification

The Clomazone is an organic compound with the formula C12H14ClNO2. The IUPAC name of this chemical is 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one. With the CAS registry number 81777-89-1, it is also named as 3-isoxazolidinone, 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-. The product's categories are Herbicide; CI - CLPesticides & Metabolites; Alpha Sort; C; CAlphabetic; Herbicides; Others; Pesticides & Metabolites; Alphabetic; CO - CZ. Besides, it is mainly used for Control in broad-leaved weeds in soybean fields and grass weeds, and also used in cassava, corn, rapeseed, sugar cane and tobacco fields, etc.

Physical properties about Clomazone are: (1)ACD/LogP: 2.17; (2)ACD/LogD (pH 5.5): 2.17; (3)ACD/LogD (pH 7.4): 2.17; (4)ACD/BCF (pH 5.5): 26.21; (5)ACD/BCF (pH 7.4): 26.21; (6)ACD/KOC (pH 5.5): 360.54; (7)ACD/KOC (pH 7.4): 360.54; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 29.54 Å2; (11)Index of Refraction: 1.55; (12)Molar Refractivity: 62.52 cm3; (13)Molar Volume: 195.9 cm3; (14)Polarizability: 24.78×10-24cm3; (15)Surface Tension: 42.2 dyne/cm; (16)Density: 1.223 g/cm3; (17)Flash Point: 145.9 °C; (18)Enthalpy of Vaporization: 55.91 kJ/mol; (19)Boiling Point: 317.6 °C at 760 mmHg; (20)Vapour Pressure: 0.00038 mmHg at 25°C.

Preparation: this chemical can be prepared by trimethyl acetic acid. Chemical equation is as follows:

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to to eyes and skin. When you are using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccccc1CN2OCC(C2=O)(C)C
(2)InChI: InChI=1/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
(4)Std. InChI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
duck LD50 oral > 2510mg/kg (2510mg/kg)   Pesticide Manual. Vol. 9, Pg. 178, 1991.
quail LD50 oral > 2510mg/kg (2510mg/kg)   Pesticide Manual. Vol. 9, Pg. 178, 1991.
rabbit LD50 skin > 2gm/kg (2000mg/kg)   Pesticide Manual. Vol. 9, Pg. 178, 1991.
rat LC50 inhalation 4800mg/m3/4H (4800mg/m3)   Pesticide Manual. Vol. 9, Pg. 178, 1991.
rat LD50 oral 1369mg/kg (1369mg/kg)   Pesticide Manual. Vol. 9, Pg. 178, 1991.

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