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Home> Hot Product Listed F   > FA-0881
70145-54-9 structure

FA-0881

Iupac Name:sodium;(5-hydroxy-4-oxopyran-2-yl)methanolate
CAS No.:70145-54-9
Molecular Weight:164.092
Molecular Formula:C18H18N2OS2 (isomer)
Names and Identifiers
Synonyms

AJ-58953 AK-70388 AKOS005072592 benzyltriazaspirodecanone mfcd08689731 MOLPORT-001-757-507 RP14007 SCHEMBL2451840 ZINC8729973

Inchi
InChI=1S/C6H5O4.Na/c7-2-4-1-5(8)6(9)3-10-4;/h1,3,9H,2H2;/q-1;+1
InChkey
XDGSAVMIBSOBNL-UHFFFAOYSA-N
Canonical Smiles
C1=C(OC=C(C1=O)O)C[O-].[Na+]
Safety and Handling
Safety Statements
Moderately toxic by intravenous route. When heated to decomposition it emits toxic fumes of Na2O.
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:164.092g/mol
  • Molecular Formula:C18H18N2OS2
  • Compound Is Canonicalized:True
  • Exact Mass:164.009
  • Monoisotopic Mass:164.009
  • Complexity:219
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:69.6A^2
  • Heavy Atom Count:11
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADcYBgOCAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASggAIAAAAABgCI AKBSAAIACAAgIAAACABAAEgBBAAAAQAAUAAAQAAKAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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