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| CAS No.: | 56643-85-7 |
|---|---|
| Name: | 4-(1H-Imidazol-1-ylmethyl)aniline |
| Article Data: | 10 |
| Molecular Structure: | |
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|
|
| Formula: | C10H11N3 |
| Molecular Weight: | 173.217 |
| Synonyms: | 1-(4-Aminobenzyl)-1H-imidazole;1-(4-Aminobenzyl)imidazole;1-(p-Aminobenzyl)imidazole;4-(1-Imidazolylmethyl)aniline;4-(1H-Imidazol-1-ylmethyl)aniline;[4-[(Imidazol-1-yl)methyl]phenyl]amine; |
| Density: | 1.16g/cm3 |
| Melting Point: | 128-130°C |
| Boiling Point: | 387.6 °C at 760 mmHg |
| Flash Point: | 188.2 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 20/21/22-34 |
| Safety: | 22-26-36/37/39-45 |
| PSA: | 43.84000 |
| LogP: | 2.09480 |
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- Total:37 Page 1 of 1 1
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Specification
The 4-(1H-Imidazol-1-ylmethyl)aniline with the CAS number 56643-85-7 is also called Benzenamine,4-(1H-imidazol-1-ylmethyl)-. The IUPAC name is 4-(imidazol-1-ylmethyl)aniline. Its molecular formula is C10H11N3. This chemical should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.29; (4)ACD/LogD (pH 7.4): 0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.02; (8)ACD/KOC (pH 7.4): 21.9; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 21.06 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 52.45 cm3; (15)Molar Volume: 148.7 cm3; (16)Polarizability: 20.79×10-24cm3; (17)Surface Tension: 48.1 dyne/cm; (18)Enthalpy of Vaporization: 63.67 kJ/mol; (19)Vapour Pressure: 3.26×10-6 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It can causes burns. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then you should not breathe dust. Finally, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: n1ccn(c1)Cc2ccc(N)cc2
(2)InChI: InChI=1/C10H11N3/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7,11H2
(3)InChIKey: DGHAOTHIDTUSJY-UHFFFAOYAO