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Home> Hot Product Listed 1   > 1,2-Benzisoselenazol-3(2H)-one, 6-chloro-2-phenyl-
4849-32-5 structure

1,2-Benzisoselenazol-3(2H)-one, 6-chloro-2-phenyl-

Iupac Name:[3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate
CAS No.:4849-32-5
Molecular Weight:279.33500
Molecular Formula:C13H8N2O3SE (isomer)
Names and Identifiers
Synonyms

1,2-benzisoselenazol-3(2h)-one,6-chloro-2-phenyl- 6-chloro-2-phenyl-1,2-benzisoselenazol-3(2h)-one AC1MIE3O CTK9A5328 DTXSID90231326 HE210415 LS-33519 SCHEMBL5916577

Inchi
InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)
InChkey
OWNAXTAAAQTBSP-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)NC(=O)OC1=CC=CC(=C1)NC(=O)N(C)C
Properties
Melting Point
176-176.5ºC
Refractive Index
1.554
HS Code
2924299013
Safety and Handling
Safety Statements
Poison by intravenous route. Moderately toxic by ingestion. An herbicide. When heated to decomposition it emits toxic fumes of NOx. See also CARBAMATES.
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

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.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:279.33500g/mol
  • Molecular Formula:C13H8N2O3SE
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:279.158
  • Monoisotopic Mass:279.158
  • Complexity:350
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:70.7A^2
  • Heavy Atom Count:20
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADIyBkAQzzoPABACI ACRCWACCCAAhIgAIiAAObImMJiLEsZuMMihu1htI6CeQUAMAAAAAAgAAAAAAAAAEAAAAAAAAAAAA AA==
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