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Home> Hot Product Listed 2   > 2H-Pyran-2,6(3H)-dione,4-aminodihydro-(9CI)
102958-53-2 structure

2H-Pyran-2,6(3H)-dione,4-aminodihydro-(9CI)

Iupac Name:sodium;formaldehyde;hydrogen sulfite;4-(4-hydroxyphenyl)sulfonylphenol
CAS No.:102958-53-2
Molecular Weight:384.349
Molecular Formula:C12H19NO2 (isomer)
Names and Identifiers
Synonyms

2h-pyran-2,6(3h)-dione, 4-aminodihydro- (9ci) 4-aminodihydro-2h-pyran-2,6(3h)-dione 4-aminooxane-2,6-dione AK448324 AKOS006361395 SCHEMBL6810185

Inchi
InChI=1S/C12H10O4S.CH2O.Na.H2O3S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;1-2;;1-4(2)3/h1-8,13-14H;1H2;;(H2,1,2,3)/q;;+1;/p-1
InChkey
MTTMHLRBWKSNCH-UHFFFAOYSA-M
Canonical Smiles
C=O.C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O.OS(=O)[O-].[Na+]
Properties
Density
1.09
Boiling Point
311.9°C at 760 mmHg
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

No signal word.

Hazard statement(s)

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

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:384.349g/mol
  • Molecular Formula:C12H19NO2
  • Compound Is Canonicalized:True
  • Exact Mass:383.995
  • Monoisotopic Mass:383.995
  • Complexity:338
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:180A^2
  • Heavy Atom Count:24
  • 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:4
  • CACTVS Substructure Key Fingerprint: AAADccBwPCBgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgQACAAACASA0AIwB4AAAoqI ACBCgHBCAAAgKBAIiBgGCIgIJiKiERKAcAAkwBEomAeAQAAAAIAAAAAAAAABAAAAAAAAAAAAAAAA AA==
 
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