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2813-95-8

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Basic Information
CAS No.: 2813-95-8
Name: DINOSEB ACETATE
Molecular Structure:
Molecular Structure of 2813-95-8 (DINOSEB ACETATE)
Formula: C12H14 N2 O6
Molecular Weight: 282.253
Synonyms: Phenol,2-(1-methylpropyl)-4,6-dinitro-, acetate (ester) (9CI); Phenol,2-sec-butyl-4,6-dinitro-, acetate (6CI,7CI); Phenol, 2-sec-butyl-4,6-dinitro-,acetate (ester) (8CI); 2,4-Dinitro-6-sec-butylphenyl acetate;2-(1-Methylpropyl)-4,6-dinitrophenyl acetate; 2-sec-Butyl-4,6-dinitrophenylacetate; 4,6-Dinitro-2-sec-butyl-phenolacetate; 4,6-Dinitro-2-sec-butylphenylacetate; Aretit; Dinoseb acetate; Ivosit
Density: 1.298g/cm3
Melting Point: 26-27°
Boiling Point: 363.7°Cat760mmHg
Flash Point: 145.1°C
Solubility: 2.2g/L(room temperature)
Appearance: white to light yellow crystal powder
Hazard Symbols:
Risk Codes: 61-24/25-36-44-50/53-62
Safety: Poison by ingestion. Moderately toxic by inhalation. A skin and eye irritant. See also ESTERS and NITRO COMPOUNDS of AROMATIC HYDROCARBONS. When heated to decomposition it emits toxic fumes of NOx. A herbicide.
PSA: 117.94000
LogP: 3.98820
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Chemistry

IUPAC Name: (2-Butan-2-yl-4,6-dinitrophenyl) acetate
Synonyms of o-Acetyl-2-sec-butyl-4,6-dinitrophenol (CAS NO.2813-95-8): 2,4-Dinitro-6-s-butylfenylester kyseliny octove ; 2,4-Dinitro-6-sek.butyl-phenylacetat ; 2-(1-Methylpropyl)-4,6-dinitrophenyl acetate ; 2-sec-Butyl-4,6-dinitrophenol acetate (ester) ; 2-sec-Butyl-4,6-dinitrophenyl acetate ; 2-sek.Butyl-4,6-dinitrofenylester kyseliny octove ; 4,6-Dinitro-2-s-butylphenyl acetate ; 6-sec-Butyl-2,4-dinitrophenylacetate ; Acetic acid, (2,4-dinitro-6-s-butylphenyl) ester ; Dinoseb-acetate ;Acetic acid, 2-(sec-butyl)-4,6-dinitrophenyl ester ; Acetic acid, 2-(sec-butyl)-4,6-dinitrophenyl ester
InChI: InChI=1/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3
InChIKey: RDJTWDKSYLLHRW-UHFFFAOYAY
Std. InChI: InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3
Std. InChIKey: RDJTWDKSYLLHRW-UHFFFAOYSA-N
CAS NO: 2813-95-8
Molecular Formula: C12H14N2O6
Molecular Weight: 282.2494
Molecular Structure :
EINECS: 220-560-1
H bond acceptors: 8
H bond donors: 0
Freely Rotating Bonds: 6
Polar Surface Area: 117.94 Å2
Index of Refraction: 1.552
Molar Refractivity: 69.5 cm3
Molar Volume: 217.3 cm3
Surface Tension: 48.8 dyne/cm
Density: 1.298 g/cm3
Flash Point: 145.1 °C
Enthalpy of Vaporization: 60.98 kJ/mol
Boiling Point: 363.7 °C at 760 mmHg
Vapour Pressure: 1.77E-05 mmHg at 25°C
Storage temp: 2-8°C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
chicken LD50 oral 40mg/kg (40mg/kg)   Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 229, 1973.
mouse LD50 oral 51250ug/kg (51.25mg/kg)   Yakkyoku. Pharmacy. Vol. 36, Pg. 387, 1985.
rat LC50 inhalation 1300mg/m3/4H (1300mg/m3)   "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A160, Pg. 1983,
rat LD50 oral 60mg/kg (60mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C26, 1991.

Safety Profile

Hazard Codes: ToxicT,DangerousN
Risk Statements: 24/25-36-44-50/53-61-62
R24/25: Toxic in contact with skin and if swallowed 
R36: Irritating to eyes. 
R44: Risk of explosion if heated under confinement. 
R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 
R60: O-Acetyl-2-sec-butyl-4,6-dinitrophenol (CAS NO.2813-95-8) may impair fertility. 
R61: May cause harm to the unborn child.
Safety Statements: 53-45-60-61
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S53: Avoid exposure - obtain special instructions before use. 
S60: This material and its container must be disposed of as hazardous waste. 
S61: Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: 3013
RTECS: AF7140000
HazardClass: 6.1(a)
PackingGroup: II
Poison by ingestion. Moderately toxic by inhalation. A skin and eye irritant. See also ESTERS and NITRO COMPOUNDS of AROMATIC HYDROCARBONS. When o-Acetyl-2-sec-butyl-4,6-dinitrophenol (CAS NO.2813-95-8) is heated to decomposition ,it emits toxic fumes of NOx. A herbicide.