CAS No.3042-22-6,2-PHENYLPYRROLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3042-22-6
Name:	2-PHENYLPYRROLE
Article Data:	145

Formula:	C₁₀H₉N
Molecular Weight:	143.188
Synonyms:	Pyrrole,2-phenyl- (6CI,7CI,8CI);2-Phenyl-1H-pyrrole;2-Phenylpyrrole;NSC 94963;2-phenyl-1H-pyrrole;
EINECS:	1592732-453-0
Density:	1.076 g/cm³
Melting Point:	130℃
Boiling Point:	302.4 °C at 760 mmHg
Flash Point:	124.6 °C
PSA:	15.79000
LogP:	2.68170

Synthetic route

: 199276-69-2
(4-azidobut-1-yn-1-yl)benzene

: 3042-22-6
2-phenyl-1H-pyrrole

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid; phenylmercuric acetate In nitromethane at 20℃; for 0.0833333h; Inert atmosphere;	99%
With 2,6-di-tert-butyl-4-methylpyridine; platinum(IV) chloride In ethanol for 6h; Heating;	74%
With silver hexafluoroantimonate; (bis(diphenylphosphino)methane)bis(chlorogold(I)) In dichloromethane at 35℃; Schmidt reaction;	68%

: 56139-59-4
4-oxo-4-phenyl-butyraldehyde

: 100-46-9
benzylamine

: 3042-22-6
2-phenyl-1H-pyrrole

Conditions

Conditions	Yield
With acetic acid In methanol at 20℃; for 2h; Inert atmosphere; Molecular sieve;	99%

: 3-iodo-2-phenylpyrrole

: 3042-22-6
2-phenyl-1H-pyrrole

Conditions

Conditions	Yield
With zinc In ethanol for 16h; Inert atmosphere; Reflux;	99%

: 132868-20-3
6-Phenoxy-3-phenyl-5,6-dihydro-4H-[1,2]oxazine

: 3042-22-6
2-phenyl-1H-pyrrole

Conditions

Conditions	Yield
With triiron dodecarbonyl In 1,2-dichloro-ethane at 80℃; for 20h;	98%

: 85868-20-8
O-Vinylacetophenonoxime

: 3042-22-6
2-phenyl-1H-pyrrole

Conditions

Conditions	Yield
With potassium hydroxide; dimethyl sulfoxide at 95℃; for 1.33333h;	96%

: 2-(2-phenyl-1H-pyrrol-1-yl)pyrimidine

: 3042-22-6
2-phenyl-1H-pyrrole

Conditions

Conditions	Yield
With sodium ethanolate In dimethyl sulfoxide at 100℃; for 24h;	94%

: 591-50-4
iodobenzene

: 2-(Methoxy-dimethyl-silanyl)-1-methyl-1H-pyrrole

: 3042-22-6
2-phenyl-1H-pyrrole

Conditions

Conditions	Yield
With copper(l) iodide; sodium pentafluorophenolate In various solvent(s) at 130℃; for 12h;	93%

: ((1E,3E)-4-azidobuta-1,3-dien-1-yl)benzene

: 3042-22-6
2-phenyl-1H-pyrrole

Conditions

Conditions	Yield
With tris-(4,4’-di-tert-butyl-2,2’-bipyridine)ruthenium(II) hexafluorophosphate In chloroform at 20℃; for 3h; Concentration; Schlenk technique; Inert atmosphere; Irradiation;	93%

: 132868-21-4
6-butoxy-3-phenyl-1,2-oxazine

: 3042-22-6
2-phenyl-1H-pyrrole

Conditions

Conditions	Yield
With triiron dodecarbonyl In 1,2-dichloro-ethane at 80℃; for 20h;	91%

: 109-97-7
pyrrole

: 591-50-4
iodobenzene

A: 3042-22-6
2-phenyl-1H-pyrrole

B: 27649-43-0
3-phenyl-1H-pyrrole

Conditions

Conditions	Yield
Stage #1: pyrrole With sodium hydride In tetrahydrofuran Stage #2: iodobenzene With zinc(II) chloride; johnphos; palladium diacetate In tetrahydrofuran at 100℃; for 21h;	A 91% B n/a
With potassium tert-butylate In dimethyl sulfoxide at 80℃; for 22h; Sealed tube; Inert atmosphere; regioselective reaction;

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Specification

The 1H-Pyrrole, 2-phenyl-, with the CAS registry number 3042-22-6, has the systematic name of 2-phenyl-1H-pyrrole. It is also called 2-Phenylpyrrole, and its code classification is Drug/Therapeutic Agent. And the molecular formula of this chemical is C₁₀H₉N.

The physical properties of 1H-Pyrrole, 2-phenyl- are as followings: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 73.72; (6)ACD/BCF (pH 7.4): 73.72; (7)ACD/KOC (pH 5.5): 755.86; (8)ACD/KOC (pH 7.4): 755.86; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 4.93 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 45.27 cm³; (15)Molar Volume: 133 cm³; (16)Polarizability: 17.94×10^-24cm³; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.076 g/cm³; (19)Flash Point: 124.6 °C; (20)Enthalpy of Vaporization: 52.09 kJ/mol; (21)Boiling Point: 302.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00178 mmHg at 25°C.

Uses of 1H-Pyrrole, 2-phenyl-: It can react with 1,2,3-trichloro-propane to produce 1-propadienyl-2-phenylpyrrole. This reaction will need reagent KOH, and the solvent dimethylsulfoxide. The reaction time is 20 minutes with temperature of 40°C, and the yield is about 2.8g.

1H-Pyrrole, 2-phenyl- can react with 1,2,3-trichloro-propane to produce 1-propadienyl-2-phenylpyrrole

You can still convert the following datas into molecular structure:
(1)SMILES: c2ccc(c1cccn1)cc2
(2)InChI: InChI=1/C10H9N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8,11H
(3)InChIKey: IRTLROCMFSDSNF-UHFFFAOYAN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	533mg/kg (533mg/kg)	BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Journal of Medicinal Chemistry. Vol. 11, Pg. 1251, 1968.