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Cas Database |
| Name |
7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one |
EINECS | 690-079-3 |
| CAS No. | 160129-45-3 | Density | 1.234 g/cm3 |
| PSA | 29.10000 | LogP | 2.86640 |
| Solubility | N/A | Melting Point |
103.0 to 107.0 °C |
| Formula | C10H10ClNO | Boiling Point | 356.5 °C at 760 mmHg |
| Molecular Weight | 195.648 | Flash Point | 169.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 45 | Risk Codes | 25 |
| Molecular Structure |
|
Hazard Symbols | T |
| Synonyms |
7-CHLORO-1,2,3,4-TETRAHYDRO-BENZO[B]AZEPIN-5-ONE;7-chloro-1, 2, 3, 4-benzo [b] AZA Zhuo-5-ketone;7-Chloro-1,2,3,4-tetrahydro-5H-1-benzozepin-5-one;5H-1-Benzazepin-5-one,7-chloro-1,2,3,4-tetrahydro-;7-Chlorobenzo[b]azepan-5-one;7-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one |
Article Data | 10 |
7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one Synthetic route
- 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 50℃; for 3h; Reagent/catalyst; Temperature; | 90.3% |
- 193686-76-9
7-chloro-1-(4-methylbenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one
- 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
| Conditions | Yield |
|---|---|
| Stage #1: 7-chloro-1-(4-methylbenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one With sulfuric acid In water at 0 - 10℃; for 2.5h; Stage #2: With sodium hydroxide In water | 89% |
| With PPA at 80 - 100℃; for 1.5h; detosylation; | 81% |
| With PPA at 100℃; |
- 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
| Conditions | Yield |
|---|---|
| With formic acid at 150℃; for 3h; | 88.1% |
- 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
| Conditions | Yield |
|---|---|
| With 1,3-dimethylbarbituric acid; palladium diacetate; triphenylphosphine In dichloromethane at 35℃; for 8h; Inert atmosphere; | 88% |
- 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
| Conditions | Yield |
|---|---|
| With sulfuric acid at 50℃; for 2h; Temperature; | 84.6% |
| Multi-step reaction with 2 steps 1: sulfuric acid / 2 h / 40 °C 2: hydrogenchloride / water / 3 h / 50 °C View Scheme |
- 5202-89-1
4-chlorobenzenesulfonyl chloride
- 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: 85 percent / pyridine / 20 °C 2.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C 3.1: t-BuOK / toluene / 0.5 h / Heating 3.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating 4.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C View Scheme |
- 2516-95-2
5-chloro-2-nitrobenzoic acid
- 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1.1: 100 percent / K2CO3 / acetone / 0.5 h / Heating 2.1: SnCl2*2H2O; conc. HCl / ethanol / 20 °C 3.1: 85 percent / pyridine / 20 °C 4.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C 5.1: t-BuOK / toluene / 0.5 h / Heating 5.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating 6.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C View Scheme |
- 51282-49-6
methyl 5-chloro-2-nitrobenzoate
- 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: SnCl2*2H2O; conc. HCl / ethanol / 20 °C 2.1: 85 percent / pyridine / 20 °C 3.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C 4.1: t-BuOK / toluene / 0.5 h / Heating 4.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating 5.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C View Scheme |
- 247237-38-3
N-p-toluenesulfonyl-5-chloro-anthranilic acid methyl ester
- 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C 2.1: t-BuOK / toluene / 0.5 h / Heating 2.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating 3.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C View Scheme |
- 247237-43-0
methyl 5-chloro-2-[N-(3-ethoxycarbonyl)propyl-N-p-toluenesulfonyl]aminobenzoate
- 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: t-BuOK / toluene / 0.5 h / Heating 1.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating 2.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C View Scheme |
7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one Specification
The CAS register number of 7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one is 160129-45-3. It also can be called as 5H-1-Benzazepin-5-one,7-chloro-1,2,3,4-tetrahydro- and the systematic name about this chemical is 7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one. The molecular formula about this chemical is C10H10ClNO and the molecular weight is 195.65.
Physical properties about 7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one are: (1)ACD/LogP: 3.85; (2)ACD/LogD (pH 5.5): 3.85; (3)ACD/LogD (pH 7.4): 3.85; (4)ACD/BCF (pH 5.5): 493.5; (5)ACD/BCF (pH 7.4): 493.85; (6)ACD/KOC (pH 5.5): 2946.92; (7)ACD/KOC (pH 7.4): 2949.02; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Polar Surface Area: 29.1Å2; (11)Index of Refraction: 1.562; (12)Molar Refractivity: 51.41 cm3; (13)Molar Volume: 158.4 cm3; (14)Polarizability: 20.38x10-24cm3; (15)Surface Tension: 41.8 dyne/cm; (16)Enthalpy of Vaporization: 60.18 kJ/mol; (17)Boiling Point: 356.5 °C at 760 mmHg; (18)Vapour Pressure: 2.9E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc2NCCCC(=O)c2c1
(2)InChI: InChI=1/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2
(3)InChIKey: AHESNFIUAHTYGS-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2
(5)Std. InChIKey: AHESNFIUAHTYGS-UHFFFAOYSA-N
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