1-(3-Methylbenzyl)piperazine

The Piperazine,1-[(3-methylphenyl)methyl]-, with CAS registry number 5321-48-2, belongs to the following product categories: (1)API intermediates; (2)Aromatics; (3)Heterocycles; (4)Building Blocks; (5)Heterocyclic Building Blocks; (6)Piperazines. It has the systematic name of 1-(3-methylbenzyl)piperazine. This chemical is a kind of pale yellow oil. What's more, its EINECS is 226-184-4.

Physical properties of Piperazine,1-[(3-methylphenyl)methyl]-: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.19; (4)ACD/LogD (pH 7.4): 0.02; (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): 3.74; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 6.48 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 59.35 cm³; (15)Molar Volume: 188.1 cm³; (16)Polarizability: 23.52×10^-24cm³; (17)Surface Tension: 38 dyne/cm; (18)Density: 1.011 g/cm³; (19)Flash Point: 119.9 °C; (20)Enthalpy of Vaporization: 53.05 kJ/mol; (21)Boiling Point: 291.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00199 mmHg at 25°C.

Preparation: this chemical can be prepared by πperazine and 1-chloromethyl-3-methyl-benzene. This reaction will need reagent toluene. The reaction time is 2 hour(s) with reaction temperature of 85 ℃. The yield is about 30%.

When you are using this chemical, please be cautious about it as the following:
The Piperazine,1-[(3-methylphenyl)methyl]- irritates to eyes, respiratory system and skin. And this chemical is harmful if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cccc1C)CN2CCNCC2
(2)InChI: InChI=1/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
(3)InChIKey: VTEOTZPEMDQENX-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
(5)Std. InChIKey: VTEOTZPEMDQENX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		National Technical Information Service. Vol. AD691-490,