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CAS No.: | 178928-58-0 |
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Name: | Benzonitrile, 3-(1-piperazinyl)- (9CI) |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C11H13N3 |
Molecular Weight: | 187.244 |
Synonyms: | 1-(3-Cyanophenyl)piperazine;1-(3-Cyanophenyl)piperiazine;3-(Piperazin-1-yl)benzonitrile; |
Density: | 1.16 g/cm3 |
Boiling Point: | 364.7 °C at 760 mmHg |
Flash Point: | 174.3 °C |
PSA: | 39.06000 |
LogP: | 1.36168 |
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This chemical is called Benzonitrile, 3-(1-piperazinyl)-, and its systematic name is 3-piperazin-1-ylbenzonitrile. With the molecular formula of C11H13N3, its molecular weight is 187.24. The CAS registry number of this chemical is 178928-58-0. Additionally, its product categories are Piperidine; Pharmacetical.
Other characteristics of the Benzonitrile, 3-(1-piperazinyl)- can be summarised as followings: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 5.09; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 30.27 Å2; (11)Index of Refraction: 1.602; (12)Molar Refractivity: 55.33 cm3; (13)Molar Volume: 161.2 cm3; (14)Polarizability: 21.93×10-24cm3; (15)Surface Tension: 53.8 dyne/cm; (16)Density: 1.16 g/cm3; (17)Flash Point: 174.3 °C; (18)Enthalpy of Vaporization: 61.09 kJ/mol; (19)Boiling Point: 364.7 °C at 760 mmHg; (20)Vapour Pressure: 1.66E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1cc(ccc1)N2CCNCC2
2.InChI: InChI=1/C11H13N3/c12-9-10-2-1-3-11(8-10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
3.InChIKey: LJUHEEFEADORHV-UHFFFAOYAF