CAS No.116673-95-1,5-Benzyl-3,4-dihydro-3,3-dimethyl-2H-pyrrole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	116673-95-1
Name:	5-Benzyl-3,4-dihydro-3,3-dimethyl-2H-pyrrole
Article Data:	9

Formula:	C₁₃H₁₇N
Molecular Weight:	187.285
Synonyms:	2-Benzyl-4,4-dimethyl-1-pyrroline;5-Benzyl-3,4-dihydro-3,3-dimethyl-2H-pyrrole;
Density:	0.97 g/cm³
Boiling Point:	271.509 °C at 760 mmHg
Flash Point:	109.789 °C
PSA:	12.36000
LogP:	2.53560

Synthetic route

: 2,2-dimethyl-5-phenylpent-4-yn-1-amine oxalate

: 116673-95-1
5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole

Conditions

Conditions	Yield
With silver tetrafluoroborate In dichloromethane for 6h; Reflux;	100%

: 1198092-67-9
(E)-N-(2,2-dimethyl-5-phenylpent-4-yn-1-ylidene)benzylamine

: 144-62-7
oxalic acid

: 116673-95-1
5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole

Conditions

Conditions	Yield
Stage #1: (E)-N-(2,2-dimethyl-5-phenylpent-4-yn-1-ylidene)benzylamine With potassium 3,7-dimethyloctan-3-olate In tetrahydrofuran at 0℃; for 1h; Stage #2: oxalic acid With water In toluene for 0.5h; Reflux; Stage #3: With silver tetrafluoroborate In dichloromethane at 40℃; for 6h;	100%

: 100-44-7
benzyl chloride

: 116673-94-0
4-chloro-3,3-dimethylbutyronitrile

: 116673-95-1
5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole

Conditions

Conditions	Yield
Stage #1: benzyl chloride With magnesium Stage #2: 4-chloro-3,3-dimethylbutyronitrile In diethyl ether; toluene for 5h; Reflux;	70%
With magnesium 1.) ether, reflux, 2 h, 2.) DMSO, 110-120 deg C, 3 h; Yield given. Multistep reaction;
Stage #1: benzyl chloride With magnesium In diethyl ether Grignard reaction; Stage #2: 4-chloro-3,3-dimethylbutyronitrile In diethyl ether; toluene for 5h; Grignard reaction; Reflux;

: 116673-94-0
4-chloro-3,3-dimethylbutyronitrile

: 6921-34-2
benzylmagnesium chloride

: 116673-95-1
5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole

Conditions

Conditions	Yield
Stage #1: 4-chloro-3,3-dimethylbutyronitrile; benzylmagnesium chloride In diethyl ether for 2h; Reflux; Stage #2: In toluene for 3h; Reflux;	70%

: 399559-70-7
(E)-2,2-dimethyl-5-phenyl-4-pentenyl-1-amine

: 116673-95-1
5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole

Conditions

Conditions	Yield
With N-methylcyclohexylamine; Allyl acetate; potassium carbonate; [RuCl2(CO)3]2*1,3-bis(diphenylphosphino)propane at 120℃; for 22h;

: 103804-80-4
3,3-dimethyl-4-hydroxy butyronitrile

: 116673-95-1
5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 71 percent / SOCl2, pyridine / 0.17 h / Heating 2: 1.) Mg / 1.) ether, reflux, 2 h, 2.) DMSO, 110-120 deg C, 3 h View Scheme
Multi-step reaction with 2 steps 1.1: pyridine; thionyl chloride / 0 °C 2.1: diethyl ether / 2 h / Reflux 2.2: 3 h / Reflux View Scheme

: 2,2-Dimethyl-3-chlor-propanol-1-ol

: 116673-95-1
5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 21 percent / dimethylsulfoxide / 6 h / 150 - 160 °C 2: 71 percent / SOCl2, pyridine / 0.17 h / Heating 3: 1.) Mg / 1.) ether, reflux, 2 h, 2.) DMSO, 110-120 deg C, 3 h View Scheme

: C13H18ClN

: 116673-95-1
5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole

Conditions

Conditions	Yield
With hydrogenchloride In water at 0 - 45℃; for 1.75 - 2h; pH=0.5 - 1.5; Industry scale;

: 950672-88-5
2,2-dimethyl-4-oxo-5-phenyl-1-nitropentane

: 116673-95-1
5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole

Conditions

Conditions	Yield
Stage #1: 2,2-dimethyl-4-oxo-5-phenyl-1-nitropentane With hydrogen; Raney nickel In methanol at 50 - 60℃; under 750.075 - 3000.3 Torr; Stage #2: With hydrogenchloride In water; toluene at 15 - 45℃; for 0.25 - 0.333333h; Stage #3: In water at 5 - 10℃; pH=10 - 11; Alkaline conditions;

: 1003-85-6
5.5-dimethyl-1,3,2-dioxathiane-2-oxide

: 116673-95-1
5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: dimethyl sulfoxide / 36 h / 100 °C 2.1: pyridine; thionyl chloride / 0 °C 3.1: diethyl ether / 2 h / Reflux 3.2: 3 h / Reflux View Scheme

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Specification

The 5-Benzyl-3,4-dihydro-3,3-dimethyl-2H-pyrrole with the CAS number 116673-95-1 is also called 2H-Pyrrole,3,4-dihydro-3,3-dimethyl-5-(phenylmethyl)-. The systematic name is 5-benzyl-3,3-dimethyl-3,4-dihydro-2H-pyrrole. Its molecular formula is C₁₃H₁₇N. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 12.36Å²; (7)Index of Refraction: 1.54; (8)Molar Refractivity: 60.574 cm³; (9)Molar Volume: 193.131 cm³; (10)Polarizability: 24.014×10^-24cm³; (11)Surface Tension: 33.978 dyne/cm; (12)Enthalpy of Vaporization: 48.922 kJ/mol; (13)Vapour Pressure: 0.011 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N\2=C(/Cc1ccccc1)CC(C)(C)C/2
(2)InChI: InChI=1/C13H17N/c1-13(2)9-12(14-10-13)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
(3)InChIKey: IDLOIKCKXBJPPI-UHFFFAOYAI