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| CAS No.: | 14548-48-2 |
|---|---|
| Name: | 4-(4-CHLOROBENZOYL)PYRIDINE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C12H8ClNO |
| Molecular Weight: | 217.655 |
| Synonyms: | Ketone,p-chlorophenyl 4-pyridyl (6CI,8CI);4-(4-Chlorobenzoyl)pyridine;4-(p-Chlorobenzoyl)pyridine;4-Chlorophenyl 4-pyridyl ketone;NSC 76045; |
| EINECS: | 238-587-2 |
| Density: | 1.26 g/cm3 |
| Melting Point: | 108-110 °C(lit.) |
| Boiling Point: | 357.339 °C at 760 mmHg |
| Flash Point: | 169.913 °C |
| Appearance: | Yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 29.96000 |
| LogP: | 2.96600 |
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- Total:20 Page 1 of 1 1
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Specification
This chemical is called Methanone, (4-chlorophenyl)-4-pyridinyl-, and it can also be named as 4-(4'-Chlorobenzoyl)pyridine. With the molecular formula of C12H8ClNO, its molecular weight is 217.65. The CAS registry number of this chemical is 14548-48-2.
Other characteristics of the Methanone, (4-chlorophenyl)-4-pyridinyl- can be summarised as followings: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.61; (6)ACD/BCF (pH 7.4): 56.7; (7)ACD/KOC (pH 5.5): 625.42; (8)ACD/KOC (pH 7.4): 626.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.96 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 59.03 cm3; (15)Molar Volume: 172.7 cm3; (16)Polarizability: 23.4×10-24cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 169.9 °C; (20)Enthalpy of Vaporization: 60.27 kJ/mol; (21)Boiling Point: 357.3 °C at 760 mmHg; (22)Vapour Pressure: 2.75E-05 mmHg at 25°C.
Uses of this chemical: The 1-[4-(pyridine-4-carbonyl)-phenyl]-1H-pyridin-4-one could be obtained by the reactant of Methanone, (4-chlorophenyl)-4-pyridinyl- and pyridin-4-ol. This reaction needs the reagent of K2CO3, and the solvent of 1-methyl-pyrrolidin-2-one. The yield is 90 %. This reaction should be taken for 2 hours at the temperature of 180 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccc(Cl)cc1)c2ccncc2
2.InChI: InChI=1/C12H8ClNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H
3.InChIKey: YMTFKKLFLLAFNI-UHFFFAOYAJ