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70145-54-9

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Basic Information
CAS No.: 70145-54-9
Name: Kojic Acid SodiuM Salt Hydrate
Molecular Structure:
Molecular Structure of 70145-54-9 (Kojic Acid SodiuM Salt Hydrate)
Formula: C6H5O4•Na
Molecular Weight: 164.10
Synonyms: 5-Hydroxy-2-hydroxymethyl-pyran-4-on, Natrium-Salz;5-hydroxy-2-hydroxymethyl-pyran-4-one, sodium-salt;
Density: g/cm3
Boiling Point: 401.7°Cat760mmHg
Flash Point: 179.9°C
Safety: Moderately toxic by intravenous route. When heated to decomposition it emits toxic fumes of Na2O.
PSA: 73.50000
LogP: 0.27590
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Chemistry

Molecule structure of 5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one sodium salt (CAS NO.70145-54-9):

IUPAC Name: Sodium (5-hydroxy-4-oxopyran-2-yl)methanolate 
Molecular Weight: 164.09127 g/mol
Molecular Formula: C6H5NaO4 
Boiling Point: 401.7 °C at 760 mmHg
Flash Point: 179.9 °C
Enthalpy of Vaporization: 75.44 kJ/mol
Vapour Pressure: 4.01E-08 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Tautomer Count: 2
Exact Mass: 164.008553
MonoIsotopic Mass: 164.008553
Topological Polar Surface Area: 69.6
Heavy Atom Count: 11
Complexity: 219
Canonical SMILES: C1=C(OC=C(C1=O)O)C[O-].[Na+]
InChI: InChI=1S/C6H5O4.Na/c7-2-4-1-5(8)6(9)3-10-4;/h1,3,9H,2H2;/q-1;+1
InChIKey of 5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one sodium salt (CAS NO.70145-54-9): XDGSAVMIBSOBNL-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ivn-rat LDLo:1000 mg/kg

     SCIEAS    Science. 80 (1934),34.
2.    

ivn-dog LDLo:1000 mg/kg

     SCIEAS    Science. 80 (1934),34.
3.    

ivn-rbt LDLo:1000 mg/kg

     SCIEAS    Science. 80 (1934),34.

Safety Profile

Moderately toxic by intravenous route. When heated to decomposition it emits toxic fumes of Na2O.

Specification

 5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one sodium salt (CAS NO.70145-54-9) is also named as 4H-Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)-, sodium salt .