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Home> Hot Product Listed T   > T6541860
294881-08-6 structure

T6541860

Iupac Name:methyl 3-(2-bromophenyl)-3-oxopropanoate
CAS No.:294881-08-6
Molecular Weight:257.083
Molecular Formula:C19H25N3O3 (isomer)
Names and Identifiers
Synonyms

1-[(2-methylmorpholin-4-yl)sulfonyl]azepane MCULE-1648371970 MOLPORT-009-529-027 Z237891470

Inchi
InChI=1S/C10H9BrO3/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChkey
QMLPQBSYXCTIEC-UHFFFAOYSA-N
Canonical Smiles
COC(=O)CC(=O)C1=CC=CC=C1Br
Properties
HS Code
2918300090
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:257.083g/mol
  • Molecular Formula:C19H25N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:255.974
  • Monoisotopic Mass:255.974
  • Complexity:227
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4A^2
  • Heavy Atom Count:14
  • 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: AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrASAmAIyCIAABACI AqDSCAACAAAkAAQIiAEAAOgIIDaIFRCAIQAkoAAIi5eIyKCOAAAAAAAAgAAAAAAAAAEAAAAAAAAA AA==
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