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| CAS No.: | 313552-83-9 |
|---|---|
| Name: | 4-(4-Propylcyclohexyl)benzonitrile |
| Molecular Structure: | |
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| Formula: | C16H21N |
| Molecular Weight: | 227.349 |
| Synonyms: | 4-(4-Propylcyclohexyl)benzonitrile;4-(4-n-Propylcyclohexyl)benzonitrile, 97% |
| EINECS: | 262-654-5 |
| Density: | 0.98 g/cm3 |
| Boiling Point: | 351.8 °C at 760 mmHg |
| Flash Point: | 167.4 °C |
| PSA: | 23.79000 |
| LogP: | 4.63218 |
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Specification
The CAS registry number of Benzonitrile,4-(4-propylcyclohexyl)- is 313552-83-9. This chemical's molecular formula is C16H21N and molecular weight is 227.34. What's more, its systematic name is called 4-(4-Propylcyclohexyl)benzonitrile.
Physical properties about Benzonitrile,4-(4-propylcyclohexyl)- are: (1)ACD/LogP: 5.73; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.73; (4)ACD/LogD (pH 7.4): 5.73; (5)ACD/BCF (pH 5.5): 13315.1; (6)ACD/BCF (pH 7.4): 13315.1; (7)ACD/KOC (pH 5.5): 31174.07; (8)ACD/KOC (pH 7.4): 31174.07; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 70.9 cm3; (15)Molar Volume: 229.9 cm3; (16)Polarizability: 28.1×10-24 cm3; (17)Surface Tension: 39.9 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: 167.4 °C; (20)Enthalpy of Vaporization: 59.66 kJ/mol; (21)Boiling Point: 351.8 °C at 760 mmHg; (22)Vapour Pressure: 4E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(cc1)C2CCC(CCC)CC2
(2) InChI: InChI=1/C16H21N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3
(3) InChIKey: XXUSEPRYHRDKFV-UHFFFAOYAU