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1H-Indole-2,3-dione,1-ethyl- structure
1H-Indole-2,3-dione,1-ethyl- structure

1H-Indole-2,3-dione,1-ethyl-

Iupac Name:azanium;bromide
CAS No.:12124-97-9
Molecular Weight:97.94246
1. Names and Identifiers
1.1 Name
1H-Indole-2,3-dione,1-ethyl-
1.2 Synonyms

1-ETHYL-1H-INDOLE-2,3-DIONE 1H-indole-2,3-dione, 1-ethyl- AKOS B029030 AKOS BBS-00001000 AKOS BC-1697 AURORA 1402 IFLAB-BB F0347-1871 TIMTEC-BB SBB006825

1.3 CAS No.
12124-97-9
1.4 CID
25514
1.5 Molecular Formula
C11H11N (isomer)
1.6 Inchi
InChI=1S/BrH.H3N/h1H;1H3
1.7 InChkey
SWLVFNYSXGMGBS-UHFFFAOYSA-N
1.8 Canonical Smiles
[NH4+].[Br-]
1.9 Isomers Smiles
[NH4+].[Br-]
2. 3D Conformer
3. Properties
3.1 Density
1.667
3.2 Melting Point
452℃ (subl.)
3.3 Vapour
5990mmHg at 25°C
3.4 Refractive Index
Index of refraction: 1.712 at 25 deg C
3.5 Flash Point
272.6°C
4. Safety and Handling
4.1 Risk Statements
R36
4.2 Safety Statements
S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:97.94246g/mol
  • Molecular Formula:C11H11N
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:96.95271
  • Monoisotopic Mass:96.95271
  • Complexity:0
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:1
  • Heavy Atom Count:2
  • 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:2
8. Question & Answer
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