Dinoseb acetate
Basic information
- CAS
2813-95-8- Standard SMILES
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O- InChIKey
RDJTWDKSYLLHRW-UHFFFAOYSA-N- Molecular formula
- C12H14N2O6
- Average molar mass
- 282.25 g/mol
- Monoisotopic mass
- 282.08518617
Overview
Dinoseb acetate is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- Dinoseb acetate
- IUPAC
- (2-butan-2-yl-4,6-dinitrophenyl) acetate
- English name
- Dinoseb acetate
- Molecular formula
- C12H14N2O6
- Molecular weight
- 282.25
Names & synonyms
DINOSEB ACETATEAretit2813-95-8Ivosit2-sec-Butyl-4,6-dinitrophenyl acetate2-(butan-2-yl)-4,6-dinitrophenyl acetateHOE-29044K44988W0HDTXSID3074816RefChem:134483DTXCID7037769220-560-1
Show more names
hoe2904Phenotandnbpa (jmaf)dinosebeacetateIrsogladine Impurity 12C12811000 Dinoseb acetateDINITROALKYLPHENYL ACETATE
Dinoseb-acetateDinosebe acetateDinoseb acetate [BSI:ISO]4,6-Dinitro-2-s-butylphenyl acetate2-sec-Butyl-4,6-dinitrophenylacetate6-sec-Butyl-2,4-dinitrophenylacetateO-Acetyl-2-sec-butyl-4,6-dinitrophenolHOE 2904
Database identifiers
- CAS
2813-95-8- PubChem CID
- 17776
- DTXSID
DTXSID3074816- ChEMBL
CHEMBL1591909- ChEBI
CHEBI:82240- UNII
- 4K44988W0H
- EC Number
- 220-560-1
- Nikkaji
- J4.416D
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 388
Experimental & physicochemical properties
Solubility
2.2 mg/mL at 25 °C
Solubility in water, g/100ml at 20 °C: 0.22
Flash Point>100 °C
Boiling Pointat 0.53kPa: 170 °C
Melting Point
26 - 27 °C
26-27 °C
Vapor DensityRelative vapor density (air = 1): 9.7
Vapor PressureVapor pressure, Pa at 20 °C: 0.08
Physical Description
Solid
YELLOW CRYSTALS. BROWN VISCOUS OILY LIQUID WITH CHARACTERISTIC ODOUR.
Physicochemical properties
- Melting point
- 26 · 26-27°
- Boiling point
- 424.86 °C · 424.86°C (rough estimate)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P262, P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P351+P338, P316, P318, P321, P330, P337+P317, P361+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
Hazard information
Fire HazardsCombustible. Liquid formulations containing organic solvents may be flammable. Gives off irritating or toxic fumes (or gases) in a fire. Risk of fire and explosion on confinement and exposure to high temperatures.
EC ClassificationSymbol: T, N; R: 61-62-24/25-36-44-50/53; S: 53-45-60-61; Note: A, E
UN ClassificationUN Hazard Class: 6.1; UN Pack Group: II
Chemical DangersDecomposes on heating and on burning. This produces toxic fumes including nitrogen oxides. The solution in water is a weak acid. Hydrolyzed by acids and alkalis to dinoseb (ICSC 0149). Attacks many metals in the presence of water.
Packaging and LabellingDo not transport with food and feedstuffs. Marine pollutant.
DOT Hazard Classification
Dinoseb acetate
Marine pollutant
Hazard Classes and Categories
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
DescriptionDinoseb acetate is a banned herbicide that was once widely used. It has a high aqueous solubility and is volatile. It is highly toxic to mammals and may cause development/reproduction effects. Dinoseb is also a known irritant.
UsesDinoseb Acetate is a pesticide metabolite in food. A herbicide.
Additional notes
DefinitionChEBI: Dinoseb acetate is a member of phenols and a benzoate ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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