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Cas Database |
| Name |
ID 622 |
EINECS | N/A |
| CAS No. | 33691-06-4 | Density | 1.4g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C18H16ClFN2O3S | Boiling Point | 663.5°Cat760mmHg |
| Molecular Weight | 394.854 | Flash Point | 355.1°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of F−, Cl−, SOx, and NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
Article Data | 1 |
ID 622 Chemical Properties
IUPAC Name: 7-Chloro-5-(2-fluorophenyl)-1-(2-methylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
Molecular Formula: C18H16ClFN2O3S
Molecular Weight: 394.87g/mol
Mol File: 33691-06-4.mol
Index of Refraction: 1.627
Molar Refractivity: 99.75 cm3
Molar Volume: 281.1 cm3
Boiling point: 663.5 °C at 760 mmHg
Flash Point: 355.1 °C
Surface Tension: 49.8 dyne/cm
Enthalpy of Vaporization: 97.59 kJ/mol
Vapour Pressure: 1.79E-17 mmHg at 25 °C
XLogP3-AA: 1.6
H-Bond Donor: 0
H-Bond Acceptor: 5
Canonical SMILES: CS(=O)(=O)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
InChI: InChI=1S/C18H16ClFN2O3S/c1-26(24,25)9-8-22-16-7-6-12(19)10-14(16)18(21-11-17(22)23)13-4-2-3-5-15(13)20/h2-7,10H,8-9,11H2,1H3
InChIKey: JHSVIYYVRLIPDK-UHFFFAOYSA-N
Classification Code of ID 622 (CAS NO.33691-06-4): Drug / Therapeutic Agent
ID 622 Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1350mg/kg (1350mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 534, 1975. | |
| mouse | LD50 | oral | 2700mg/kg (2700mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 534, 1975. | |
| mouse | LD50 | subcutaneous | 5gm/kg (5000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 534, 1975. |
ID 622 Safety Profile
Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of F−, Cl−, SOx, and NOx.
ID 622 Specification
ID 622 ,its CAS NO. is 33691-06-4,the synonyms is 5-24-04-00328 (Beilstein Handbook Reference) ; BRN 0902484 ; 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-(o-fluorophenyl)-1-(2-(methylsulfonyl)ethyl)- ; 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2-(methylsulfonyl)ethyl)-2H-1,4-benzodiazepin-2-one .
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