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Home> Hot Product Listed 4   > 4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
123-33-1 structure

4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

Iupac Name:1,2-dihydropyridazine-3,6-dione
CAS No.:123-33-1
Molecular Weight:112.09
Molecular Formula:C21H25N3O4S (isomer)
Names and Identifiers
Synonyms

4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione AC1MZH2F MCULE-5503155850 Z44375969

Inchi
InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)
InChkey
BGRDGMRNKXEXQD-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=O)NNC1=O
Properties
Melting Point
299-301 °C (dec.)(lit.)
Vapour
0.289mmHg at 25°C
Refractive Index
1.4610 (estimate)
HS Code
29339990
Safety and Handling
Risk Statements
36/37/38-40-R40-R36/37/38-68
Safety Statements
26-36-45-36/37/39-S45-S36/37/39-S26
Hazard Note
H315; H319; H335; H341
Transport
UN 3077 9/PG 3
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:112.09g/mol
  • Molecular Formula:C21H25N3O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.8
  • Exact Mass:112.027
  • Monoisotopic Mass:112.027
  • Complexity:143
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:58.2A^2
  • Heavy Atom Count:8
  • 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: AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAYAAAACACBgAAAAABiAACI ACFSEACAAAAAAAIaKAAAAEAAAAAAAAAAAAAAEAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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