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| CAS No.: | 148546-99-0 |
|---|---|
| Name: | 3-(4-Methylpiperazin-1-yl)aniline |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C11H17N3 |
| Molecular Weight: | 191.276 |
| Synonyms: | 1-(3-Aminophenyl)-4-methylpiperazine;3-(4-Methyl-1-piperazinyl)benzenamine;3-(4-Methylpiperazinyl)phenylamine;[3-(4-Methylpiperazin-1-yl)phenyl]amine; |
| Density: | 1.093 g/cm3 |
| Melting Point: | 98-99 °C |
| Boiling Point: | 353.082 °C at 760 mmHg |
| Flash Point: | 164.907 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 20/21/22-34 |
| Safety: | 22-26-36/37/39-45 |
| PSA: | 140.24000 |
| LogP: | -0.83992 |
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Specification
The IUPAC name of 3-(4-Methylpiperazin-1-yl)aniline is 3-(4-methylpiperazin-1-yl)aniline. With the CAS registry number 148546-99-0, it is also named as Benzenamine,3-(4-methyl-1-piperazinyl)-. The product's categories are Piperidine; Amines and Anilines. In addition, its molecular formula is C11H17N3 and molecular weight is 191.27.
The other characteristics of 3-(4-Methylpiperazin-1-yl)aniline can be summarized as: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): 0; (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): 17; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.5 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 58.968 cm3; (15)Molar Volume: 175.036 cm3; (16)Polarizability: 23.377×10-24cm3; (17)Surface Tension: 45.686 dyne/cm; (18)Density: 1.093 g/cm3; (19)Flash Point: 164.907 °C; (20)Melting Point: 98-99 °C; (21)Enthalpy of Vaporization: 59.797 kJ/mol; (22)Boiling Point: 353.082 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. It also may cause burns. Please do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: c2c(N1CCN(C)CC1)cccc2N
(2)InChI: InChI=1/C11H17N3/c1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h2-4,9H,5-8,12H2,1H3
(3)InChIKey: RJGHJWKQCJAJEP-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C11H17N3/c1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h2-4,9H,5-8,12H2,1H3
(5)Std. InChIKey: RJGHJWKQCJAJEP-UHFFFAOYSA-N