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| CAS No.: | 32111-34-5 |
|---|---|
| Name: | 4-(2-PYRIDYL)BENZONITRILE |
| Molecular Structure: | |
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| Formula: | C12H8N2 |
| Molecular Weight: | 180.209 |
| Synonyms: | Benzonitrile,p-2-pyridyl- (4CI);4-(2-Pyridinyl)benzonitrile; |
| EINECS: | 250-921-9 |
| Density: | 1.17 g/cm3 |
| Melting Point: | 91-92 °C |
| Boiling Point: | 346.5 °C at 760 mmHg |
| Flash Point: | 121 °C |
| PSA: | 36.68000 |
| LogP: | 2.62028 |
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Specification
The 4-(2-Pyridyl)benzonitrile with the cas number 32111-34-5 is also called Benzonitrile,4-(2-pyridinyl)-. The IUPAC name is 4-pyridin-2-ylbenzonitrile. Its EINECS registry number is 250-921-9. The molecular formula is C12H8N2. The product category is pharmacetical.
The properties of the chemical are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 17.49; (6)ACD/BCF (pH 7.4): 17.82; (7)ACD/KOC (pH 5.5): 268.41; (8)ACD/KOC (pH 7.4): 273.51; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 36.68 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 53.82 cm3; (15)Molar Volume: 153.2 cm3; (16)Polarizability: 21.33×10-24cm3; (17)Surface Tension: 56.8 dyne/cm; (18)Enthalpy of Vaporization: 59.07 kJ/mol; (19)Vapour Pressure: 5.74×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2ccc(c1ncccc1)cc2
(2)InChI: InChI=1/C12H8N2/c13-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h1-8H
(3)InChIKey: CCMRFUCSFRRPNT-UHFFFAOYAL