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Basic Information
CAS No.: 2652-77-9
Name: 1,2-Diphenyl-pyrazolidine-3,5-dione
Article Data: 9
Molecular Structure:
Molecular Structure of 2652-77-9 (1,2-Diphenyl-pyrazolidine-3,5-dione)
Formula: C15H12N2O2
Molecular Weight: 252.272
Synonyms: 1,2-Diphenyl-3,5-dioxopyrazolidine;1,2-Diphenyl-3,5-pyrazolidinedione;
Density: 1.313 g/cm3
Melting Point: 178-180 °C
Boiling Point: 380.546 °C at 760 mmHg
Flash Point: 167.2 °C
Appearance: Yellow-beige crystalline powder
PSA: 40.62000
LogP: 2.50150
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Chemistry

Molecule structure of Diphenyldiketopyrazolidine (CAS NO.2652-77-9) :

IUPAC Name: 1,2-diphenylpyrazolidine-3,5-dione 
Molecular Weight: 252.26798 g/mol
Molecular Formula: C15H12N2O2 
Density: 1.312 g/cm3 
Melting Point: 180-183 °C
Boiling Point: 380.5 °C at 760 mmHg 
Flash Point: 167.2 °C
Index of Refraction: 1.65
Molar Refractivity: 70.11 cm3
Molar Volume: 192.2 cm3
Polarizability: 27.79*10-24 cm3
Surface Tension: 58.3 dyne/cm 
Enthalpy of Vaporization: 62.87 kJ/mol 
log P (octanol-water): 1.45 
Water Solubility: 1330 mg/L 
Vapor Pressure: 6.16E-09 mm Hg 
Henry's Law Constant: 2.11E-09 atm-m3/mole 
Atmospheric OH Rate Constant: 2.52E-11 cm3/molecule-sec
XLogP3-AA: 2.4
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 252.089878
MonoIsotopic Mass: 252.089878
Topological Polar Surface Area: 40.6
Heavy Atom Count: 19
Complexity: 323
Canonical SMILES: C1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C15H12N2O2/c18-14-11-15(19)17(13-9-5-2-6-10-13)16(14)12-7-3-1-4-8-12/h1-10H,11H2
InChIKey of Diphenyldiketopyrazolidine (CAS NO.2652-77-9) : XDPKQGKEOCYMQC-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:1 g/kg

     MPHEAE    Medicina et Pharmacologia Experimentalis. 16 (1967),536.
2.    

ipr-rat LD50:338 mg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 132 (1961),16.
3.    

orl-mus LD50:574 mg/kg

     MPHEAE    Medicina et Pharmacologia Experimentalis. 16 (1967),536.

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Diphenyldiketopyrazolidine (CAS NO.2652-77-9) is also called 1,2-Diphenyl-3,5-dioxopyrazolidin ; 1,2-Diphenyl-3,5-dioxopyrazolidin [German] ; 1,2-Diphenyl-3,5-pyrazolidinedione ; 5-24-05-00186 (Beilstein Handbook Reference) ; BRN 0210835 ; DA 339 ; Difenildichetopirazolidina ; Difenildichetopirazolidina [Italian] ; G 14744 . Diphenyldiketopyrazolidine (CAS NO.2652-77-9) is yellow-beige crystalline powder.