Product Name

  • Name

    diospyrol

  • EINECS
  • CAS No. 17667-23-1
  • Article Data2
  • CAS DataBase
  • Density 1.389g/cm3
  • Solubility
  • Melting Point
  • Formula C22H18 O4
  • Boiling Point 615.8°Cat760mmHg
  • Molecular Weight 346.383
  • Flash Point 289°C
  • Transport Information
  • Appearance
  • Safety Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and fumes.
  • Risk Codes
  • Molecular Structure Molecular Structure of 17667-23-1 (diospyrol)
  • Hazard Symbols
  • Synonyms Diospyrol(6CI); NSC 294435
  • PSA 80.92000
  • LogP 5.09920

Diospyrol Chemical Properties

Molecule structure of Diospyrol (CAS NO.17667-23-1) :

IUPAC Name: 2-(1,8-dihydroxy-6-methylnaphthalen-2-yl)-6-methylnaphthalene-1,8-diol 
Molecular Weight: 346.37592 g/mol
Molecular Formula: C22H18O4 
Density: 1.389 g/cm3 
Boiling Point: 615.8 °C at 760 mmHg 
Flash Point: 289 °C
Index of Refraction: 1.771
Molar Refractivity: 103.7 cm3
Molar Volume: 249.2 cm3
Polarizability: 41.11*10-24 cm3
Surface Tension: 71 dyne/cm 
Enthalpy of Vaporization: 94.7 kJ/mol
Vapour Pressure: 9.3E-16 mmHg at 25 °C
XLogP3-AA: 6.5
H-Bond Donor: 4
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Tautomer Count: 996
Exact Mass: 346.120509
MonoIsotopic Mass: 346.120509
Topological Polar Surface Area: 80.9
Heavy Atom Count: 26
Complexity: 453
Canonical SMILES: CC1=CC(=C2C(=C1)C=CC(=C2O)C3=C(C4=C(C=C(C=C4C=C3)C)O)O)O
InChI: InChI=1S/C22H18O4/c1-11-7-13-3-5-15(21(25)19(13)17(23)9-11)16-6-4-14-8-12(2)10-18(24)20(14)22(16)26/h3-10,23-26H,1-2H3
InChIKey of Diospyrol (CAS NO.17667-23-1) : ATGBDIJBTXFUFY-UHFFFAOYSA-N

Diospyrol Toxicity Data With Reference

1.    

orl-rat LD50:3000 mg/kg

     DRFUD4    Drugs of the Future. 5 (1980),438.
2.    

orl-mus LD50:3000 mg/kg

     DRFUD4    Drugs of the Future. 5 (1980),438.
3.    

orl-dog LD50:2000 mg/kg

     DRFUD4    Drugs of the Future. 5 (1980),438.
4.    

ipr-mky LD50:100 mg/kg

     DRFUD4    Drugs of the Future. 5 (1980),438.
5.    

orl-ham LD50:3000 mg/kg

     DRFUD4    Drugs of the Future. 5 (1980),438.

Diospyrol Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and fumes.

Diospyrol Specification

 Diospyrol (CAS NO.17667-23-1) is also called 4-06-00-07839 (Beilstein Handbook Reference) ; 6,6'-Dimethyl-(2,2'-binaphthalene)-1,1',8,8'-tetrol ; BRN 2064741 ; NSC 294435 ; (2,2'-Binaphthalene)-1,1'-8,8'-tetrol, 6,6'-dimethyl- .

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