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| CAS No.: | 125743-63-7 |
|---|---|
| Name: | 4-(4-METHYLPIPERAZIN-1-YLMETHYL)BENZONITRILE |
| Article Data: | 19 |
| Molecular Structure: | |
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|
|
| Formula: | C13H17N3 |
| Molecular Weight: | 215.298 |
| Synonyms: | 4-[(4-Methyl-1-piperazinyl)methyl]benzonitrile; |
| Density: | 1.11 g/cm3 |
| Melting Point: | 69 °C |
| Boiling Point: | 342.5 °C at 760 mmHg |
| Flash Point: | 144.5 °C |
| Appearance: | White solid |
| Hazard Symbols: |
 C
|
| Risk Codes: | C:Corrosive; ">  C:Corrosive; |
| Safety: | 23-26-36/37/39-45 |
| PSA: | 30.27000 |
| LogP: | 1.18148 |
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- Total:35 Page 1 of 1 1
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Specification
The Benzonitrile, 4-[(4-methyl-1-piperazinyl)methyl]-, with the CAS registry number 125743-63-7, has the systematic name of 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile. It is a kind of corrosive chemical, and the molecular formula of the chemical is C13H17N3.
The characteristics of Benzonitrile, 4-[(4-methyl-1-piperazinyl)methyl]- are as followings: (1)ACD/LogP: 0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.89; (4)ACD/LogD (pH 7.4): -0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 10.41; (9)#H bond acceptors: 3 ; (10) #H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 30.27 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 64.82 cm3; (15)Molar Volume: 192.7 cm3; (16)Polarizability: 25.69×10-24cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 144.5 °C; (20)Enthalpy of Vaporization: 58.63 kJ/mol; (21)Boiling Point: 342.5 °C at 760 mmHg; (22)Vapour Pressure: 7.48E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccc(cc1)CN2CCN(CC2)C
(2)InChI: InChI=1/C13H17N3/c1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3
(3)InChIKey: IVSYNRMJMLDSIB-UHFFFAOYAU