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2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
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Name

2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

 EINECS 1592732-453-0
CAS No. 132813-14-0 Density 1.175 g/cm3
PSA 12.89000 LogP 5.20010
Solubility N/A Melting Point N/A
Formula C17H17ClFN Boiling Point 414.7 °C at 760 mmHg
Molecular Weight 289.78 Flash Point 204.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 132813-14-0 (2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine) Hazard Symbols N/A
Synonyms

2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine;

Article Data 7

2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine Synthetic route

132812-72-7

4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocyclooctane[b]pyridine-(1H)-ketone

132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
With trichlorophosphate95%
With phosphorus pentachloride In N,N-dimethyl-formamide at 5 - 15℃; for 3h;93.6%
With hydrogenchloride In water; acetic anhydride at 10 - 20℃; for 6h; Cooling with ice; Green chemistry;93.24%
502-49-8

cycloactanone

132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 64 percent / PPA / Heating
2: 95 percent / POCl3
View Scheme
Multi-step reaction with 2 steps
1: toluene-4-sulfonic acid; phosphoric acid / toluene / Reflux; Dean-Stark; Large scale
2: P,P-dichlorophenylphosphine oxide / toluene; dichloromethane / 80 - 148 °C / Large scale
View Scheme
4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 64 percent / PPA / Heating
2: 95 percent / POCl3
View Scheme
Multi-step reaction with 3 steps
1: methanesulfonic acid / water / 3 h / 65 - 70 °C
2: methanesulfonic acid / water / 2 h / 110 - 115 °C
3: Dichlorophenylphosphine / 4 h / 155 - 160 °C
View Scheme
Multi-step reaction with 2 steps
1: toluene-4-sulfonic acid; phosphoric acid / toluene / Reflux; Dean-Stark; Large scale
2: P,P-dichlorophenylphosphine oxide / toluene; dichloromethane / 80 - 148 °C / Large scale
View Scheme

3-(4-fluorophenyl)-3-oxopropanamide

132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: methanesulfonic acid / water / 2 h / 110 - 115 °C
2: Dichlorophenylphosphine / 4 h / 155 - 160 °C
View Scheme
403-33-8

methyl 4-flurobenzoate

132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sodium hexamethyldisilazane / toluene; tetrahydrofuran / -5 - 0 °C / Large scale
2: toluene-4-sulfonic acid; phosphoric acid / toluene / Reflux; Dean-Stark; Large scale
3: P,P-dichlorophenylphosphine oxide / toluene; dichloromethane / 80 - 148 °C / Large scale
View Scheme
Multi-step reaction with 3 steps
1: sodium hydride / tert-butyl methyl ether; water / 90 °C
2: toluene-4-sulfonic acid; phosphoric acid / toluene / Reflux; Dean-Stark; Large scale
3: P,P-dichlorophenylphosphine oxide / toluene; dichloromethane / 80 - 148 °C / Large scale
View Scheme
5308-25-8

4-ethylpiperazine

132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

blonanserin

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 70℃; for 5h;98.6%
Stage #1: 4-ethylpiperazine; 2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine With sodium t-butanolate In toluene at 10℃; under 75.0075 Torr; for 0.0333333h; Inert atmosphere;
Stage #2: With palladium diacetate; triphenylphosphine In toluene at 70℃; under 75.0075 Torr; for 7h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere;		89.12%
With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; bis(dibenzylideneacetone)-palladium(0); sodium t-butanolate In toluene at 75 - 85℃; for 3h; Large scale;88%
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

143213-96-1

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine 1-oxide

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In chloroform97%
57260-71-6

1-t-Butoxycarbonylpiperazine

132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-(piperazine-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
Stage #1: 1-t-Butoxycarbonylpiperazine; 2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine With potassium iodide In N,N-dimethyl-formamide for 12h; Reflux;
Stage #2: With hydrogenchloride In N,N-dimethyl-formamide at 30℃; for 2h; Temperature; Solvent; Reagent/catalyst;		80%
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8-tetrahydro-cycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 97 percent / m-CPBA / CHCl3
2: 97 percent / POCl3; Et3N / CHCl3
3: 84 percent / DBU / dimethylsulfoxide
View Scheme
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

848301-81-5

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 97 percent / m-CPBA / CHCl3
2: 97 percent / POCl3; Et3N / CHCl3
3: 84 percent / DBU / dimethylsulfoxide
4: 99 percent / SeO2 / dioxane
5: 49 percent / HCl / methanol
6: 85 percent / H2 / PtO2 / ethanol
View Scheme

2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine Specification

The systematic name of this chemical is 2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine. With the CAS registry number 132813-14-0, it is also named as Cycloocta[b]pyridine,2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-. In addition, the formula is C17H17ClFN and the molecular weight is 289.77. 

The other characteristics of 2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine can be summarized as: (1)ACD/LogP: 5.98; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.98; (4)ACD/LogD (pH 7.4): 5.98; (5)ACD/BCF (pH 5.5): 20638.1; (6)ACD/BCF (pH 7.4): 20639.25; (7)ACD/KOC (pH 5.5): 42659.88; (8)ACD/KOC (pH 7.4): 42662.27; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 79.83 cm3; (15)Molar Volume: 246.4 cm3; (16)Polarizability: 31.64×10-24 cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.175 g/cm3; (19)Flash Point: 204.6 °C; (20)Enthalpy of Vaporization: 64.18 kJ/mol; (21)Boiling Point: 414.7 °C at 760 mmHg; (22)Vapour Pressure: 1.05E-06 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:Fc1ccc(cc1)c2cc(Cl)nc3CCCCCCc23
2. InChI:InChI=1/C17H17ClFN/c18-17-11-15(12-7-9-13(19)10-8-12)14-5-3-1-2-4-6-16(14)20-17/h7-11H,1-6H2 
3. InChIKey:PWYYKWZKLRXRSM-UHFFFAOYAB
4. Std. InChI:InChI=1S/C17H17ClFN/c18-17-11-15(12-7-9-13(19)10-8-12)14-5-3-1-2-4-6-16(14)20-17/h7-11H,1-6H2 
5. Std. InChIKey:PWYYKWZKLRXRSM-UHFFFAOYSA-N

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