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| CAS No.: | 79098-13-8 |
|---|---|
| Name: | 4-HEXADECYLANILINE |
| Molecular Structure: | |
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| Formula: | C22H39N |
| Molecular Weight: | 317.558 |
| Synonyms: | 4-HEXADECYLANILINE;4-n-Hexadecylaniline;4-HEXADECYLANILINE 97%;4-hexyldecylaniline |
| Density: | 0.892 g/cm3 |
| Melting Point: | 53-56 °C(lit.) |
| Boiling Point: | 405.5 °C at 760 mmHg |
| Flash Point: | 185.9 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 26.02000 |
| LogP: | 7.87380 |
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Specification
The Benzenamine,4-hexadecyl-, with the CAS registry number 79098-13-8, is also known as 4-n-Hexadecylaniline. It belongs to the product categories of Alkylanilines; Amines; C11 to C38; Nitrogen Compounds. This chemical's molecular formula is C22H39N and molecular weight is 317.55. Its systematic name is called 4-hexadecylaniline.
Physical properties of Benzenamine,4-hexadecyl-: (1)ACD/LogP: 9.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.26; (4)ACD/LogD (pH 7.4): 9.37; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 2312191; (8)ACD/KOC (pH 7.4): 2957143.5; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 16; (12)Index of Refraction: 1.501; (13)Molar Refractivity: 104.89 cm3; (14)Molar Volume: 355.6 cm3; (15)Surface Tension: 35.2 dyne/cm; (16)Density: 0.892 g/cm3; (17)Flash Point: 185.9 °C; (18)Enthalpy of Vaporization: 65.71 kJ/mol; (19)Boiling Point: 405.5 °C at 760 mmHg; (20)Vapour Pressure: 8.73E-07 mmHg at 25°C.
Preparation of Benzenamine,4-hexadecyl-: this chemical can be prepared by hexadecan-1-ol and aniline. This reaction will need reagent ZnCl2. The reaction time is 21 hours with reaction temperature of 255 - 258 °C. The yield is about 47.2%.
Uses of Benzenamine,4-hexadecyl-: it can be used to produce 1-(4-hexadecyl-phenyl)-2,5-di-thiophen-2-yl-1H-pyrrole at temperature of 140 - 150 °C. This reaction will need solvents toluene and acetic acid. The yield is about 70%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Nc1ccc(cc1)CCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C22H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(23)20-18-21/h17-20H,2-16,23H2,1H3
(3)InChIKey: RBCCQATUVPNPGQ-UHFFFAOYAI