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| CAS No.: | 175696-74-9 |
|---|---|
| Name: | 3-PIPERIDIN-1-YLBENZONITRILE |
| Article Data: | 13 |
| Molecular Structure: | |
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|
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| Formula: | C12H14N2 |
| Molecular Weight: | 186.257 |
| Synonyms: | 3-(1-Piperidinyl)benzonitrile;3-Piperidinobenzonitrile;3-Piperidin-1-ylbenzonitrile; |
| Density: | 1.09 g/cm3 |
| Melting Point: | 133 °C |
| Boiling Point: | 332.6 °C at 760 mmHg |
| Flash Point: | 144.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 27.03000 |
| LogP: | 2.61358 |
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- Total:14 Page 1 of 1 1
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Specification
The IUPAC name of 3-Piperidin-1-ylbenzonitrile is 3-piperidin-1-ylbenzonitrile. With the CAS registry number 175696-74-9, it is also named as Benzonitrile,3-(1-piperidinyl)-. In addition, its molecular formula is C12H14N2 and molecular weight is 186.25.
The other characteristics of 3-Piperidin-1-ylbenzonitrile can be summarized as: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 41.25; (6)ACD/BCF (pH 7.4): 41.8; (7)ACD/KOC (pH 5.5): 496.88; (8)ACD/KOC (pH 7.4): 503.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 56.3 cm3; (15)Molar Volume: 169.8 cm3; (16)Polarizability: 22.32×10-24cm3; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 144.8 °C; (20)Melting Point: 133 °C; (21)Enthalpy of Vaporization: 57.54 kJ/mol; (22)Boiling Point: 332.6 °C at 760 mmHg; (23)Vapour Pressure: 0.000144 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: N#Cc1cc(ccc1)N2CCCCC2
(2)InChI: InChI=1/C12H14N2/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8H2
(3)InChIKey: IMEMJQTXKKOYGR-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C12H14N2/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8H2
(5)Std. InChIKey: IMEMJQTXKKOYGR-UHFFFAOYSA-N