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| CAS No.: | 37682-29-4 |
|---|---|
| Name: | 2-NITROPHENYL OCTYL ETHER |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C14H21NO3 |
| Molecular Weight: | 251.326 |
| Synonyms: | 2-Nitrophenyln-octyl ether;2-Nitrophenyl octyl ether;o-NPOE;o-Nitrophenyl n-octyl ether;o-Nitrophenyl octyl ether; |
| EINECS: | 253-623-7 |
| Density: | 1.043 g/cm3 |
| Boiling Point: | 351.2 °C at 760 mmHg |
| Flash Point: | 137.7 °C |
| Solubility: | tetrahydrofuran: 0.1 g/mL, clear |
| Appearance: | clear yellow liquid |
| Risk Codes: | 10 |
| Safety: | 23-24/25 |
| PSA: | 55.05000 |
| LogP: | 4.85730 |
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Specification
The Benzene,1-nitro-2-(octyloxy)-, with the CAS registry number 37682-29-4 and EINECS registry number 253-623-7, has the systematic name of 1-nitro-2-(octyloxy)benzene. It is a kind of clear yellow liquid, and belongs to the following product categories: Analytical Chemistry; Mass Spectrometry; Matrix Materials (FABMS & liquid SIMS). And the molecular formula of the chemical is C14H21NO3.
The characteristics of Benzene,1-nitro-2-(octyloxy)- are as followings: (1)ACD/LogP: 5.45; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.45; (4)ACD/LogD (pH 7.4): 5.45; (5)ACD/BCF (pH 5.5): 8157.97; (6)ACD/BCF (pH 7.4): 8157.97; (7)ACD/KOC (pH 5.5): 21953.35; (8)ACD/KOC (pH 7.4): 21953.35; (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: 28.5×10-24cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.043 g/cm3; (19)Flash Point: 137.7 °C; (20)Enthalpy of Vaporization: 57.24 kJ/mol; (21)Boiling Point: 351.2 °C at 760 mmHg; (22)Vapour Pressure: 8.44E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is a kind of flammable chemical. Therefore, you had better take the following instructions: Avoid contact with skin and eyes, and do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1ccccc1OCCCCCCCC
(2)InChI: InChI=1/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3
(3)InChIKey: CXVOIIMJZFREMM-UHFFFAOYAD