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Cas Database |
| Name |
3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepine |
EINECS | 251-301-0 |
| CAS No. | 32943-25-2 | Density | 1.197 g/cm3 |
| PSA | 12.03000 | LogP | 4.32020 |
| Solubility | N/A | Melting Point |
87 °C |
| Formula | C14H12ClN | Boiling Point | 347.1 °C at 760 mmHg |
| Molecular Weight | 229.709 | Flash Point | 163.7 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepine;3-Chloroiminodibenzyl; |
Article Data | 15 |
3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepine Synthetic route
- 25961-11-9
3-chloro-5-(3-dimethylaminopropyl)-10,11-dihydro-5H-dibenzo(6,5)azepine
- 32943-25-2
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol Heating; | 95% |
| Stage #1: 3-chloro-5-(3-dimethylaminopropyl)-10,11-dihydro-5H-dibenzo(6,5)azepine With Triethoxysilane; sodium triethylborohydride In tert-butyl methyl ether at 80℃; for 6h; Stage #2: With hydrogenchloride In tert-butyl methyl ether; water at 20℃; for 1h; Reagent/catalyst; Temperature; Concentration; chemoselective reaction; | 91% |
| With triethyl borane; sodium hydroxide In tert-butyl methyl ether at 80℃; for 6h; Inert atmosphere; Sealed tube; | 86% |
| Multi-step reaction with 2 steps 1: potassium hydroxide; triethyl borane / tetrahydrofuran / 24 h / 100 °C / Inert atmosphere; Schlenk technique; Sealed tube 2: sodium hydroxide; water / tetrahydrofuran / 1 h / 25 °C / Inert atmosphere; Schlenk technique; Sealed tube View Scheme | |
| With potassium hydroxide In toluene at 85℃; for 6h; |
- 39607-90-4
3-chloro-5H-dibenzo[b,f]azepine
- 32943-25-2
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
| Conditions | Yield |
|---|---|
| With methanol; magnesium at 50℃; for 1.5h; | 95% |
- 32943-25-2
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dimethyl sulfoxide at 75℃; for 0.5h; Yield given; |
- 89-59-8
4-chloro-2-nitrotoluene
- 32943-25-2
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: N-bromosuccinimide, benzoyl peroxide / CCl4 / 28 h / Heating 2: 5 h / Heating 3: 83 percent / NaH / 1,2-dimethoxy-ethane / 2 h / Heating 4: 82 percent / H2, morpholine / 5 percent Rh/C / ethanol; methanol / 4 h / 18100.2 Torr / Ambient temperature 5: 81 percent / HCOONa / 3 h / Heating 6: K2CO3, Cu, CuBr / dimethylsulfoxide / 3 h / 160 °C 7: 5 N aq. NaOH / dimethylsulfoxide / 0.5 h / 75 °C View Scheme |
- 52311-59-8
4-chloro-2-nitrobenzyl bromide
- 32943-25-2
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: 5 h / Heating 2: 83 percent / NaH / 1,2-dimethoxy-ethane / 2 h / Heating 3: 82 percent / H2, morpholine / 5 percent Rh/C / ethanol; methanol / 4 h / 18100.2 Torr / Ambient temperature 4: 81 percent / HCOONa / 3 h / Heating 5: K2CO3, Cu, CuBr / dimethylsulfoxide / 3 h / 160 °C 6: 5 N aq. NaOH / dimethylsulfoxide / 0.5 h / 75 °C View Scheme |
- 223787-53-9
2-[2-(2-bromo-phenyl)-ethyl]-5-chloro-phenylamine
- 32943-25-2
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 81 percent / HCOONa / 3 h / Heating 2: K2CO3, Cu, CuBr / dimethylsulfoxide / 3 h / 160 °C 3: 5 N aq. NaOH / dimethylsulfoxide / 0.5 h / 75 °C View Scheme |
- 32943-25-2
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 82 percent / H2, morpholine / 5 percent Rh/C / ethanol; methanol / 4 h / 18100.2 Torr / Ambient temperature 2: 81 percent / HCOONa / 3 h / Heating 3: K2CO3, Cu, CuBr / dimethylsulfoxide / 3 h / 160 °C 4: 5 N aq. NaOH / dimethylsulfoxide / 0.5 h / 75 °C View Scheme |
- 52311-60-1
4-chloro-2-nitrobenzylphosphonic acid diethyl ester
- 32943-25-2
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 83 percent / NaH / 1,2-dimethoxy-ethane / 2 h / Heating 2: 82 percent / H2, morpholine / 5 percent Rh/C / ethanol; methanol / 4 h / 18100.2 Torr / Ambient temperature 3: 81 percent / HCOONa / 3 h / Heating 4: K2CO3, Cu, CuBr / dimethylsulfoxide / 3 h / 160 °C 5: 5 N aq. NaOH / dimethylsulfoxide / 0.5 h / 75 °C View Scheme |
- 223787-58-4
N-{2-[2-(2-bromo-phenyl)-ethyl]-5-chloro-phenyl}-formamide
- 32943-25-2
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: K2CO3, Cu, CuBr / dimethylsulfoxide / 3 h / 160 °C 2: 5 N aq. NaOH / dimethylsulfoxide / 0.5 h / 75 °C View Scheme |
- 84803-67-8
3-amino-5-acetyl-10,11-dihydro-5H-dibenzazepine
- 32943-25-2
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 85 percent / isoamyl nitrite, CuCl2 / acetonitrile / Ambient temperature 2: 95 percent / KOH / methanol / Heating View Scheme |
3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepine Specification
The 3-Chloroiminodibenzyl is an organic compound with the formula C14H12ClN. The systematic name of this chemical is 3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine. With the CAS registry number 32943-25-2 and EINECS 251-301-0, it is also named as 4-Chloro-2,2'-Iminodibenzyl. The product's category is API Intermediates. In addition, this chemical can be used as pharmaceutical intermediate.
The other characteristics of 3-Chloroiminodibenzyl can be summarized as: (1)ACD/LogP: 4.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.93; (4)ACD/LogD (pH 7.4): 4.93; (5)ACD/BCF (pH 5.5): 3283.87; (6)ACD/BCF (pH 7.4): 3283.88; (7)ACD/KOC (pH 5.5): 11445.2; (8)ACD/KOC (pH 7.4): 11445.22; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 66.65 cm3; (15)Molar Volume: 191.7 cm3; (16)Surface Tension: 44.5 dyne/cm; (17)Enthalpy of Vaporization: 59.14 kJ/mol; (18)Vapour Pressure: 5.5E-05 mmHg at 25°C; (19)Exact Mass: 308.235145; (20)MonoIsotopic Mass: 308.235145; (21)Topological Polar Surface Area: 60.7; (22)Heavy Atom Count: 22; (23)Complexity: 452.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1ccc3c(c1)Nc2ccccc2CC3
2. InChI:InChI=1/C14H12ClN/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-4,7-9,16H,5-6H2
3. InChIKey:MHUXTOYYIDFXRF-UHFFFAOYAZ
4. Std. InChI:InChI=1S/C14H12ClN/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-4,7-9,16H,5-6H2
5. Std. InChIKey:MHUXTOYYIDFXRF-UHFFFAOYSA-N
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