Product Name

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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