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Home> Hot Product Listed M   > MOLPORT-005-726-776
1094073-72-9 structure

MOLPORT-005-726-776

Iupac Name:4,4-difluoroazepane
CAS No.:1094073-72-9
Molecular Weight:135.158
Molecular Formula:C14H19N5O2S (isomer)
Names and Identifiers
Synonyms

MCULE-1799544400 n-{4-[(1,1-dioxo-1lambda6-thiolan-3-yl)sulfamoyl]phenyl}-4-methylpentanamide T6135563 Z89628541

Inchi
InChI=1S/C6H11F2N/c7-6(8)2-1-4-9-5-3-6/h9H,1-5H2
InChkey
JGHLRHACKQVDPU-UHFFFAOYSA-N
Canonical Smiles
C1CC(CCNC1)(F)F
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:135.158g/mol
  • Molecular Formula:C14H19N5O2S
  • Compound Is Canonicalized:True
  • Exact Mass:135.086
  • Monoisotopic Mass:135.086
  • Complexity:93.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:12A^2
  • Heavy Atom Count:9
  • 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: AAADccBiAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABYAAAAAAAAAAHQAQAAAACADBABQAAALAAAAA AAAAAAAAAAAAAAAAAIAIAAAAAAIAgAAEAAAAEACAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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