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Home> Hot Product Listed 7   > 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide
53716-50-0 structure

7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide

Iupac Name:methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate
CAS No.:53716-50-0
Molecular Weight:315.34702
Molecular Formula:C12H17BRN4O2 (isomer)
Names and Identifiers
Synonyms

AKOS009513094 MOLPORT-020-365-046 ZINC47331751

Inchi
InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
InChkey
BEZZFPOZAYTVHN-UHFFFAOYSA-N
Canonical Smiles
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3
Properties
Melting Point
253 °C
Refractive Index
1.735
Reach Info
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

Computational chemical data
  • Molecular Weight:315.34702g/mol
  • Molecular Formula:C12H17BRN4O2
  • XLogP3-AA:2.3
  • Exact Mass:315.067762
  • Monoisotopic Mass:315.067762
  • Complexity:428
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:103
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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