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49562-76-7

Basic Information
CAS No.: 49562-76-7
Name: 4-NITROPHENYL OCTYL ETHER
Article Data: 39
Molecular Structure:
Molecular Structure of 49562-76-7 (4-NITROPHENYL OCTYL ETHER)
Formula: C14H21NO3
Molecular Weight: 251.326
Synonyms: 1-Nitro-4-(octyloxy)-benzene;4-Nitrophenyl octyl ether;4-Octyloxy-1-nitrobenzene;4-Octyloxynitrobenzene;JTN 3;p-(Octyloxy)nitrobenzene;p-Nitrophenyl octyl ether;
Density: 1.043 g/cm3
Boiling Point: 366.4 °C at 760 mmHg
Flash Point: 141.9 °C
Appearance: clear yellow liquid after melting
Risk Codes: 10
Safety: 16
PSA: 55.05000
LogP: 4.85730
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  • 4-NITROPHENYL OCTYL ETHER CAS No.49562-76-7

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Specification

This chemical is called Benzene,1-nitro-4-(octyloxy)-, and it can also be named as 4-Nitrophenyl octyl ether. With the molecular formula of C14H21NO3, its molecular weight is 251.32. The CAS registry number of this chemical is 49562-76-7. Its systematic name is 1-Nitro-4-(octyloxy)benzene. Additionally, this chemical should be sealed in the closed container and stored in the cool and dry place. 

Other characteristics of the Benzene,1-nitro-4-(octyloxy)- can be summarised as followings: (1)ACD/LogP: 5.75; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.75; (4)ACD/LogD (pH 7.4): 5.75; (5)ACD/BCF (pH 5.5): 13790.57; (6)ACD/BCF (pH 7.4): 13790.57; (7)ACD/KOC (pH 5.5): 31966.95; (8)ACD/KOC (pH 7.4): 31966.95; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 71.9 cm3; (15)Molar Volume: 240.8 cm3; (16)Polarizability: 28.5×10-24 cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.043 g/cm3; (19)Flash Point: 141.9 °C; (20)Enthalpy of Vaporization: 58.87 kJ/mol; (21)Boiling Point: 366.4 °C at 760 mmHg; (22)Vapour Pressure: 3.09E-05 mmHg at 25°C.

Production method of this chemical: The Benzene,1-nitro-4-(octyloxy)- could be obtained by the reactants of 4-nitro-phenol and 1-bromo-octane. This reaction needs the reagent of K2CO3, and the solvent of acetone. The yield is 80 %. In addition, this reaction should be taken for 24 hours. The other condition is heating.

The Benzene,1-nitro-4-(octyloxy)- could be obtained by the reactants of 4-nitro-phenol and 1-bromo-octane.

Uses of this chemical: The 4-octyloxy-anilin could be obtained by the reactant of Benzene,1-nitro-4-(octyloxy)-. This reaction needs the reagents of Sn and 10M HCl, and the solvent of CHCl3. The yield is 83 %. This reaction should be taken for 10 hours. The other condition is heating.

The 4-octyloxy-anilin could be obtained by the reactant of Benzene,1-nitro-4-(octyloxy)-.

When you are using this chemical, please be cautious about it as the following: The chemical is flammable, so keep it far away from the sources of ignition.

You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1ccc(OCCCCCCCC)cc1
2.InChI: InChI=1/C14H21NO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3
3.InChIKey: WTTNDGCMXADGCJ-UHFFFAOYAS