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| CAS No.: | 13745-86-3 |
|---|---|
| Name: | 11-Chloro-dibenzo[b,f][1,4]thiazepine |
| Article Data: | 43 |
| Molecular Structure: | |
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| Formula: | C13H8ClNS |
| Molecular Weight: | 245.732 |
| Synonyms: | 11-Chlordibenzo[b,f][1,4]thiazepin; |
| Density: | 1.329 g/cm3 |
| Boiling Point: | 384.595 °C at 760 mmHg |
| Flash Point: | 186.397 °C |
| Appearance: | Pale-Yellow Solid |
| PSA: | 37.66000 |
| LogP: | 3.90390 |
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dibenzo[b,f][1,4]thiazepin-11-one
- 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine
| Conditions | Yield |
|---|---|
| With trichlorophosphate In toluene at 100℃; for 12h; Inert atmosphere; | 99% |
| With N,N-dimethyl-aniline; trichlorophosphate at 106℃; for 6h; Heating / reflux; | 97% |
| With N,N-dimethyl-aniline; trichlorophosphate at 106℃; for 6h; Heating / reflux; | 97% |
- 54920-98-8
2-((2-aminophenyl)thio)benzoic acid
- 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine
| Conditions | Yield |
|---|---|
| With trichlorophosphate for 5 - 6h; Product distribution / selectivity; Heating / reflux; | |
| With triethylamine; trichlorophosphate In toluene for 5 - 6h; Product distribution / selectivity; Heating / reflux; | |
| With trichlorophosphate In toluene for 5 - 6h; Product distribution / selectivity; Heating / reflux; |
- 3159-07-7
dibenzo[b,f][1,4]thiazepin-11-one
- 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride; nitrogen In dichloromethane | |
| With phosphorus pentachloride; nitrogen In dichloromethane; toluene |
- 111974-73-3
phenyl [2-(phenylsulphanyl)phenyl]carbamate
- 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: polyphosphoric acid / Heating 2: N,N-dimethyl-aniline; trichlorophosphate / 105 °C View Scheme | |
| Multi-step reaction with 2 steps 1: PPA / 100 °C 2: trichlorophosphate / N,N-dimethyl-aniline; dichloromethane View Scheme | |
| Multi-step reaction with 2 steps 1: polyphosphoric acid / 8 h / 100 - 105 °C 2: N,N-dimethyl-aniline; trichlorophosphate / toluene View Scheme | |
| Multi-step reaction with 2 steps 1: methanesulfonic acid; phosphorus pentoxide / 2.5 h / 80 - 110 °C 2: trichlorophosphate; N,N-dimethyl-aniline / 3 h / 120 °C View Scheme |
- 4171-83-9
2-nitrophenyl phenyl sulfide
- 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: hydrogen / methanol / 4137.29 Torr 2: sodium carbonate 3: polyphosphoric acid / Heating 4: N,N-dimethyl-aniline; trichlorophosphate / 105 °C View Scheme | |
| Multi-step reaction with 4 steps 1: hydrogen / methanol / 4137.29 Torr 2: sodium carbonate / tetrahydrofuran; water 3: PPA / 100 °C 4: trichlorophosphate / N,N-dimethyl-aniline; dichloromethane View Scheme | |
| Multi-step reaction with 4 steps 1: iron; ammonium chloride / water 2: sodium carbonate / toluene 3: polyphosphoric acid / 8 h / 100 - 105 °C 4: N,N-dimethyl-aniline; trichlorophosphate / toluene View Scheme |
- 1134-94-7
2-phenylsulfanyl-aniline
- 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium carbonate 2: polyphosphoric acid / Heating 3: N,N-dimethyl-aniline; trichlorophosphate / 105 °C View Scheme | |
| Multi-step reaction with 3 steps 1: sodium carbonate / tetrahydrofuran; water 2: PPA / 100 °C 3: trichlorophosphate / N,N-dimethyl-aniline; dichloromethane View Scheme | |
| Multi-step reaction with 3 steps 1: sodium carbonate / toluene 2: polyphosphoric acid / 8 h / 100 - 105 °C 3: N,N-dimethyl-aniline; trichlorophosphate / toluene View Scheme | |
| Multi-step reaction with 3 steps 1.1: toluene / 0.08 h / 4 °C 1.2: 1.5 h / 4 °C 2.1: methanesulfonic acid; phosphorus pentoxide / 2.5 h / 80 - 110 °C 3.1: trichlorophosphate; N,N-dimethyl-aniline / 3 h / 120 °C View Scheme |
- 108-98-5
thiophenol
- 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: sodium hydroxide / dimethyl sulfoxide / 80 °C 2: hydrogen / methanol / 4137.29 Torr 3: sodium carbonate / tetrahydrofuran; water 4: PPA / 100 °C 5: trichlorophosphate / N,N-dimethyl-aniline; dichloromethane View Scheme | |
| Multi-step reaction with 5 steps 1: copper; sodium hydroxide / tetralin / 6 h / 130 °C 2: sulfuric acid / toluene / 1 h / 0 - 80 °C 3: hydroxylamine hydrochloride / ethanol / 3 h / Reflux 4: toluene-4-sulfonic acid / toluene / Reflux 5: trichlorophosphate / 4 h / Reflux View Scheme | |
| Multi-step reaction with 5 steps 1: sodium hydroxide / methanol 2: iron; ammonium chloride / water 3: sodium carbonate / toluene 4: polyphosphoric acid / 8 h / 100 - 105 °C 5: N,N-dimethyl-aniline; trichlorophosphate / toluene View Scheme |
- 88-73-3
2-Chloronitrobenzene
- 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: sodium hydroxide / dimethyl sulfoxide / 80 °C 2: hydrogen / methanol / 4137.29 Torr 3: sodium carbonate / tetrahydrofuran; water 4: PPA / 100 °C 5: trichlorophosphate / N,N-dimethyl-aniline; dichloromethane View Scheme | |
| Multi-step reaction with 5 steps 1: sodium hydroxide / methanol 2: iron; ammonium chloride / water 3: sodium carbonate / toluene 4: polyphosphoric acid / 8 h / 100 - 105 °C 5: N,N-dimethyl-aniline; trichlorophosphate / toluene View Scheme |
- 147-93-3
Thiosalicylic acid
- 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: potassium hydroxide / water; isopropyl alcohol 2: ethyl acetate 3: triethylamine; benzotriazol-1-ol / dichloromethane 4: trichlorophosphate View Scheme | |
| Multi-step reaction with 4 steps 1: potassium hydroxide / water; isopropyl alcohol / 20 °C 2: hydrogen; palladium on activated charcoal / ethyl acetate / 20 °C 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; triethylamine / dichloromethane / 12 h / 20 °C 4: trichlorophosphate / 2 h / Reflux View Scheme | |
| Multi-step reaction with 4 steps 1: potassium hydroxide / isopropyl alcohol; water / 20 °C 2: hydrogen; palladium on activated charcoal / ethyl acetate / 20 °C 3: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 12 h / 20 °C 4: trichlorophosphate / 2 h / Reflux View Scheme |
- 1493-27-2
ortho-nitrofluorobenzene
- 13745-86-3
11-chloro-dibenzo[b,f][1,4]thiazepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: potassium hydroxide / water; isopropyl alcohol 2: ethyl acetate 3: triethylamine; benzotriazol-1-ol / dichloromethane 4: trichlorophosphate View Scheme | |
| Multi-step reaction with 4 steps 1: potassium hydroxide / water; isopropyl alcohol / 20 °C 2: hydrogen; palladium on activated charcoal / ethyl acetate / 20 °C 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; triethylamine / dichloromethane / 12 h / 20 °C 4: trichlorophosphate / 2 h / Reflux View Scheme | |
| Multi-step reaction with 4 steps 1: potassium hydroxide / isopropyl alcohol; water / 20 °C 2: hydrogen; palladium on activated charcoal / ethyl acetate / 20 °C 3: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 12 h / 20 °C 4: trichlorophosphate / 2 h / Reflux View Scheme |
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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