- 1H-Pyrrole, 1-ethyl-
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- 1H-Pyrrole, 2-phenyl-
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Cas Database |
| Name |
1H-Pyrrole, 2-phenyl- |
EINECS | 1592732-453-0 |
| CAS No. | 3042-22-6 | Density | 1.076 g/cm3 |
| PSA | 15.79000 | LogP | 2.68170 |
| Solubility | N/A | Melting Point |
130℃ |
| Formula | C10H9N | Boiling Point | 302.4 °C at 760 mmHg |
| Molecular Weight | 143.188 | Flash Point | 124.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Pyrrole,2-phenyl- (6CI,7CI,8CI);2-Phenyl-1H-pyrrole;2-Phenylpyrrole;NSC 94963;2-phenyl-1H-pyrrole; |
Article Data | 145 |
1H-Pyrrole, 2-phenyl- Synthetic route
- 199276-69-2
(4-azidobut-1-yn-1-yl)benzene
- 3042-22-6
2-phenyl-1H-pyrrole
| 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% |
| Conditions | Yield |
|---|---|
| With acetic acid In methanol at 20℃; for 2h; Inert atmosphere; Molecular sieve; | 99% |
- 3042-22-6
2-phenyl-1H-pyrrole
| 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 | 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 | Yield |
|---|---|
| With potassium hydroxide; dimethyl sulfoxide at 95℃; for 1.33333h; | 96% |
- 3042-22-6
2-phenyl-1H-pyrrole
| Conditions | Yield |
|---|---|
| With sodium ethanolate In dimethyl sulfoxide at 100℃; for 24h; | 94% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; sodium pentafluorophenolate In various solvent(s) at 130℃; for 12h; | 93% |
- 3042-22-6
2-phenyl-1H-pyrrole
| 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 | Yield |
|---|---|
| With triiron dodecarbonyl In 1,2-dichloro-ethane at 80℃; for 20h; | 91% |
| 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; |
1H-Pyrrole, 2-phenyl- 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.
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. |
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