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Benzonitrile, 4-[(4-methyl-1-piperazinyl)methyl]-

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Name

Benzonitrile, 4-[(4-methyl-1-piperazinyl)methyl]-

EINECS N/A
CAS No. 125743-63-7 Density 1.11 g/cm3
PSA 30.27000 LogP 1.18148
Solubility N/A Melting Point 69 °C
Formula C13H17N3 Boiling Point 342.5 °C at 760 mmHg
Molecular Weight 215.298 Flash Point 144.5 °C
Transport Information N/A Appearance White solid
Safety 23-26-36/37/39-45 Risk Codes  C:Corrosive;
Molecular Structure Molecular Structure of 125743-63-7 (4-(4-METHYLPIPERAZIN-1-YLMETHYL)BENZONITRILE) Hazard Symbols CorrosiveC
Synonyms

4-[(4-Methyl-1-piperazinyl)methyl]benzonitrile;

Article Data 19

Benzonitrile, 4-[(4-methyl-1-piperazinyl)methyl]- 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

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