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11-Chloro-dibenzo[b,f][1,4]thiazepine

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Name

11-Chloro-dibenzo[b,f][1,4]thiazepine

EINECS
CAS No. 13745-86-3 Density 1.329 g/cm3
Solubility Melting Point
Formula C13H8ClNS Boiling Point 384.595 °C at 760 mmHg
Molecular Weight 245.73 Flash Point 186.397 °C
Transport Information Appearance Pale-Yellow Solid
Safety Risk Codes
Molecular Structure Molecular Structure of 13745-86-3 (11-Chloro-dibenzo[b,f][1,4]thiazepine) Hazard Symbols
Synonyms

11-Chlordibenzo[b,f][1,4]thiazepin;

 

11-Chloro-dibenzo[b,f][1,4]thiazepine Specification

The CAS register number of Dibenzo[b,f][1,4]thiazepine,11-chloro- is 13745-86-3. It also can be called as 11-Chlordibenzo[b,f][1,4]thiazepin and the systematic name about this chemical is 11-chlorodibenzo[b,f][1,4]thiazepine. The molecular formula about this chemical is C13H8ClNS and the molecular weight is 245.73. It belongs to the following product categories, such as Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals and so on. This chemical can be used as a metabolite of quetiapine.

Physical properties about Dibenzo[b,f][1,4]thiazepine,11-chloro- are: (1)ACD/LogP: 4.05; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 778; (5)ACD/BCF (pH 7.4): 778; (6)ACD/KOC (pH 5.5): 4083; (7)ACD/KOC (pH 7.4): 4083; (8)#H bond acceptors: 1; (9)Polar Surface Area: 37.66Å2; (10)Index of Refraction: 1.685; (11)Molar Refractivity: 70.274 cm3; (12)Molar Volume: 184.867 cm3; (13)Polarizability: 27.859x10-24cm3; (14)Surface Tension: 49.354 dyne/cm; (15)Enthalpy of Vaporization: 60.85 kJ/mol; (16)Boiling Point: 384.595 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl/C2=N/c3c(Sc1ccccc12)cccc3
(2)InChI: InChI=1/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
(3)InChIKey: ZFOZNNFYECYUQB-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
(5)Std. InChIKey: ZFOZNNFYECYUQB-UHFFFAOYSA-N

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