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2-(1-benzothiophen-3-yl)-2-hydroxy-N,N-dimethylethanaminium 2,4,6-trinitrophenolate structure
2-(1-benzothiophen-3-yl)-2-hydroxy-N,N-dimethylethanaminium 2,4,6-trinitrophenolate structure

2-(1-benzothiophen-3-yl)-2-hydroxy-N,N-dimethylethanaminium 2,4,6-trinitrophenolate

Iupac Name:ethyl acetate
CAS No.:141-78-6
Molecular Weight:88.10512
1. Names and Identifiers
1.1 Name
2-(1-benzothiophen-3-yl)-2-hydroxy-N,N-dimethylethanaminium 2,4,6-trinitrophenolate
1.2 Synonyms

[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dimethylazanium 2,4,6-trinitrophenolate AC1L2NAN alpha-(dimethylaminomethyl)benzo(b)thiophene-3-methanol picrate benzo(b)thiophene-3-methanol, alpha-(dimethylaminomethyl)-, picrate

1.3 CAS No.
141-78-6
1.4 CID
8857
1.5 Molecular Formula
C20H22CL2N2O2 (isomer)
1.6 Inchi
InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
1.7 InChkey
XEKOWRVHYACXOJ-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)C
1.9 Isomers Smiles
CCOC(=O)C
2. 3D Conformer
3. Properties
3.1 Density
1.054
3.2 Melting Point
-83.5℃
3.3 Vapour
112mmHg at 25°C
3.4 Refractive Index
1.371-1.374
4. Safety and Handling
4.1 Risk Statements
R11;R36;R66;R67
4.2 Safety Statements
S16;S26;S33
4.3 HazardClass
3
4.3 Hazard Note
H225; H319; H336
4.4 PackingGroup
O52
4.5 Transport
UN 1173
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H319 Causes serious eye irritation

H336 May cause drowsiness or dizziness

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:88.10512g/mol
  • Molecular Formula:C20H22CL2N2O2
  • XLogP3-AA:0.7
  • Exact Mass:88.05243
  • Monoisotopic Mass:88.05243
  • Complexity:49.5
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:6
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Question & Answer
  • I was wondering if the above mentioned reaction has any uses? I looked up applications and significance and couldnt find anything. I came across Saponification but that involves a base and is a completely different reaction. Then I thought the products maybe useful but i realised that ethanol and a...
  • What different areas about solvents can be explored with the conductivities collected of the alkaline hydrolysis of ethyl acetate in propanone and ethanol? C H X 3 C O O C X 2 H X 5 + N a O H ⟶ C H X 3 C O O N a + C X 2 H X 5 O H " style="text-align: center; position: relative;" tabindex...
  • In the following reaction, I believe a polar aprotic solvent like propanone will be more favorable since the partial negative charge on the oxygen atom in propanone will attract the sodium ion from sodium hydroxide leaving the nucleophile, O H X − " style="position: relative;" tabindex="...
  • I am trying to find a way to separate my PLA samples and ABS samples. Both of these are 3D printing plastics ( Polylactic acid and Acrylonitrile butadiene styrene ) Last night I've observed: When soaked in Ethyl Acetate: ABS disintegrates in about an hour, PLA loses "fancy" properties, ( such as gr...
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