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| CAS No.: | 5556-57-0 |
|---|---|
| Name: | Brn 1451635 |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C12H15NO |
| Molecular Weight: | 189.28 |
| Density: | 1.043g/cm3 |
| Boiling Point: | 363°Cat760mmHg |
| Flash Point: | 216°C |
| Safety: | Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. |
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Chemistry
Molecular Structure of (+-)-5-Ethyl-5-phenylpyrrolid-2-one (CAS NO. 5556-57-0):
IUPAC Name: 5-Ethyl-5-phenylpyrrolidin-2-one
Molecular Formula: C12H15NO
Molecular Weight: 189.253600 g/mol
XLogP3-AA: 1.9
H-Bond Donor: 1
H-Bond Acceptor: 1
Canonical SMILES: CCC1(CCC(=O)N1)C2=CC=CC=C2
InChI: InChI=1S/C12H15NO/c1-2-12(9-8-11(14)13-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)
InChIKey: JTSAWYFWKYGLHL-UHFFFAOYSA-N
Index of Refraction: 1.524
Molar Refractivity: 55.6 cm3
Molar Volume: 181.4 cm3
Surface Tension: 35.9 dyne/cm
Density: 1.043 g/cm3
Flash Point: 216 °C
Enthalpy of Vaporization: 60.9 kJ/mol
Boiling Point: 363 °C at 760 mmHg
Vapour Pressure: 1.86E-05 mmHg at 25 °C
BRN of (+-)-5-Ethyl-5-phenylpyrrolid-2-one (CAS NO. 5556-57-0): 1451635
Toxicity Data With Reference
| 1. | orl-rat LD50:600 mg/kg | BJPCAL British Journal of Pharmacology and Chemotherapy. 25 (1965),790. | ||
| 2. | orl-mus LD54:812 mg/kg | JMCMAR Journal of Medicinal Chemistry. 9 (1966),52. | ||
| 3. | ipr-mus LD50:750 mg/kg | BJPCAL British Journal of Pharmacology and Chemotherapy. 25 (1965),790. |
Safety Profile
Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.
Specification
(+-)-5-Ethyl-5-phenylpyrrolid-2-one with cas registry number of 5556-57-0 is also called for (+-)-5-Ethyl-5-phenyl-2-pyrrolidinone ; 5-21-08-00152 (Beilstein Handbook Reference) ; 2-Pyrrolidinone, 5-ethyl-5-phenyl-, (+-)- .