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