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1-Phenyl-3,4-dihydroisoquinoline
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Name

1-Phenyl-3,4-dihydroisoquinoline

 EINECS N/A
CAS No. 52250-50-7 Density 1.07 g/cm3
PSA 12.36000 LogP 2.51570
Solubility N/A Melting Point 174 °C
Formula C15H13N Boiling Point 326.5 °C at 760 mmHg
Molecular Weight 207.275 Flash Point 143.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 52250-50-7 (1-Phenyl-3,4-dihydroisoquinoline) Hazard Symbols N/A
Synonyms

3,4-Dihydro-1-phenylisoquinoline;

Article Data 75

1-Phenyl-3,4-dihydroisoquinoline Synthetic route

60943-13-7

N-(2-phenethyl)benzimidoyl chloride

52250-50-7

1-phenyl-3,4-dihydroisoquinoline

Conditions
ConditionsYield
With tin(IV) chloride In chloroform for 100h;97%
3278-14-6

N-phenethylbenzamide

52250-50-7

1-phenyl-3,4-dihydroisoquinoline

Conditions
ConditionsYield
With 2-chloropyridine; trifluoromethylsulfonic anhydride In dichloromethane at -78 - 45℃; Bischler-Napieralski reaction; Inert atmosphere;95%
With polyphosphoric acid at 180 - 200℃;95%
With phosphorus pentoxide; trichlorophosphate In 5,5-dimethyl-1,3-cyclohexadiene Bischler-Napieralski Reaction; Reflux;92%
22990-19-8

1-phenyl-1,2,3,4-tetrahydroisoquinoline

52250-50-7

1-phenyl-3,4-dihydroisoquinoline

Conditions
ConditionsYield
With N,N-dimethyl-formamide at 100℃;94%
With potassium phosphate tribasic trihydrate; 5%-palladium/activated carbon; oxygen In acetonitrile at 60℃; Reagent/catalyst; Solvent; Green chemistry; chemoselective reaction;86%
With sulfur In pyridine 1.) 3 h, 100 deg C, 2.) 12 h, r.t.;40%

1-phenyl-2-tosyl-1,2,3,4-tetrahydroisoquinoline

52250-50-7

1-phenyl-3,4-dihydroisoquinoline

Conditions
ConditionsYield
With sodium hydroxide In water; dimethyl sulfoxide at 70℃; for 1.5h; regiospecific reaction;91%
22990-19-8

1-phenyl-1,2,3,4-tetrahydroisoquinoline

A

52250-50-7

1-phenyl-3,4-dihydroisoquinoline

B

22990-19-8, 96719-89-0, 118864-75-8

(S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline

Conditions
ConditionsYield
With hydrogenchloride; borane-ammonia complex In aq. phosphate buffer at 37℃; pH=7.8;A n/a
B 90%
86448-84-2

N-oxy phenyl-1 dihydro-3,4-isoquinoleine

52250-50-7

1-phenyl-3,4-dihydroisoquinoline

Conditions
ConditionsYield
With sodium hydroxide; sodium hydrogen telluride In ethanol for 18h; Heating; at pH 10-11;88%
180272-45-1

(R)-(-)-1-phenyl-1,2,3,4-tetrahydroisoquinoline

52250-50-7

1-phenyl-3,4-dihydroisoquinoline

Conditions
ConditionsYield
With dimethyl sulfoxide at 100℃; for 24h; Solvent; Temperature; Schlenk technique; Green chemistry; chemoselective reaction;87%
Multi-step reaction with 2 steps
1: trichloroisocyanuric acid / dichloromethane / 1.5 h / 3 - 5 °C
2: potassium hydroxide / methanol / 1 h / 20 °C
View Scheme
With hydrogenchloride; oxygen In aq. phosphate buffer at 37℃; pH=7.8;
With air In N,N-dimethyl-formamide at 100℃; for 24h; Schlenk technique; Green chemistry;
22990-19-8

1-phenyl-1,2,3,4-tetrahydroisoquinoline

A

3297-72-1

1-phenylisoquinoline

B

52250-50-7

1-phenyl-3,4-dihydroisoquinoline

Conditions
ConditionsYield
With potassium phosphate tribasic trihydrate; palladium on activated charcoal; oxygen In acetonitrile at 60℃; for 17h; Solvent; Temperature; Reagent/catalyst;A n/a
B 86%
With air In N,N-dimethyl-formamide at 100℃; for 24h; Temperature; Solvent; Concentration; Schlenk technique; Green chemistry;A n/a
B 83%
With sodium carbonate In ethyl acetate at 120℃; for 24h; Sealed tube; Green chemistry; Overall yield = 99 %;A 22%
B 77%

1-phenyl-2-tosyl-1,2,3,4-tetrahydroisoquinoline

A

3297-72-1

1-phenylisoquinoline

B

52250-50-7

1-phenyl-3,4-dihydroisoquinoline

Conditions
ConditionsYield
With sodium hydroxide In water; dimethyl sulfoxide at 125℃; for 2h; Inert atmosphere;A 9%
B 83%
14157-05-2

1-(methylsulfanyl)-3,4-dihydroisoquinoline

98-80-6

phenylboronic acid

52250-50-7

1-phenyl-3,4-dihydroisoquinoline

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); copper(I) thiophene-2-carboxylate In tetrahydrofuran for 0.75h; Inert atmosphere; Reflux;78%

1-Phenyl-3,4-dihydroisoquinoline Specification

The 1-Phenyl-3,4-dihydroisoquinoline, with CAS registry number 52250-50-7, belongs to the following product category: Dihydroisoquinolines. It has the systematic name of 1-phenyl-3,4-dihydroisoquinoline. And the chemical formula of this chemical is C15H13N.

Physical properties of 1-Phenyl-3,4-dihydroisoquinoline: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 239.3; (6)ACD/BCF (pH 7.4): 376.19; (7)ACD/KOC (pH 5.5): 1540.64; (8)ACD/KOC (pH 7.4): 2422.01; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.36 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 67.08 cm3; (15)Molar Volume: 193.2 cm3; (16)Polarizability: 26.59×10-24cm3; (17)Surface Tension: 40.9 dyne/cm; (18)Enthalpy of Vaporization: 54.61 kJ/mol; (19)Vapour Pressure: 0.000408 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: N\2=C(\c1c(cccc1)CC/2)c3ccccc3
(2)InChI: InChI=1/C15H13N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9H,10-11H2
(3)InChIKey: CTOQBSUYGFNMJX-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C15H13N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9H,10-11H2
(5)Std. InChIKey: CTOQBSUYGFNMJX-UHFFFAOYSA-N

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