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| CAS No.: | 939-23-1 |
|---|---|
| Name: | 4-Phenylpyridine |
| Molecular Structure: | |
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| Formula: | C11H9N |
| Molecular Weight: | 155.199 |
| Synonyms: | NSC 70375;NSC 77935;p-Phenylpyridine;g-Phenylpyridine; |
| EINECS: | 213-357-4 |
| Density: | 1.049 g/cm3 |
| Melting Point: | 69-73 °C(lit.) |
| Boiling Point: | 281 °C at 760 mmHg |
| Flash Point: | 111.1 °C |
| Solubility: | SOLUBLE |
| Appearance: | Light yellow to beige crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 12.89000 |
| LogP: | 2.74860 |
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Specification
The 4-Phenylpyridine, with its CAS registry number 939-23-1, is a kind of light yellow to beige crystalline powder. And its product categories are including Pyridine; Pyridines derivates; C9 to C46; Heterocyclic Building Blocks; Pyridines. As to its usage, it is usually applied as the intermediates in organic synthesis. When store it, keep it in the dry and cool place, away from the oxidizing material and strong acid.
The physical properties of this chemical are as below: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 29.19; (6)ACD/BCF (pH 7.4): 54.15; (7)ACD/KOC (pH 5.5): 325.66; (8)ACD/KOC (pH 7.4): 604.21; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.89; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 48.93 cm3; (15)Molar Volume: 147.9 cm3; (16)Polarizability: 19.39×10-24 cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.049 g/cm3; (19)Flash Point: 111.1 °C; (20)Enthalpy of Vaporization: 49.89 kJ/mol; (21)Boiling Point: 281 °C at 760 mmHg; (22)Vapour Pressure: 0.00623 mmHg at 25°C; (23)Exact Mass: 155.073499; (24)MonoIsotopic Mass: 155.073499; (25)Topological Polar Surface Area: 12.9; (26)Heavy Atom Count: 12; (27)Complexity: 121.
Use of this chemical: 4-Phenylpyridine could react to produce 4-phenyl-pyridine-1-oxide. This reaction could happen in the presence of the reagent of acetic acid and aqueous hydrogen peroxide.
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Production method of this chemical: 4-phenyl-pyridine-1-oxide could react to produce 4-Phenylpyridine. This reaction could happen in the presence of the reagent of palladium/charcoal and ethanol in the condition of hydrogenation.
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When you are dealing with this kind of chemical, you should be cautious. This is a kind of irritant chemical which may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=CC=NC=C2
(2)InChI: InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H
(3)InChIKey: JVZRCNQLWOELDU-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 89mg/kg (89mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#12031, |