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612-22-6

Basic Information
CAS No.: 612-22-6
Name: 2-Ethylnitrobenzene
Article Data: 66
Molecular Structure:
Molecular Structure of 612-22-6 (2-Ethylnitrobenzene)
Formula: C8H9NO2
Molecular Weight: 151.165
Synonyms: 1-Ethyl-2-nitrobenzene;2-Ethyl-1-nitrobenzene;2-Ethylnitrobenzene;NSC 5095;o-Ethylnitrobenzene;o-Nitroethylbenzene;
EINECS: 210-299-1
Density: 1.127 g/cm3
Melting Point: -13--10 °C(lit.)
Boiling Point: 172-174 °C18 mm Hg(lit.)
Flash Point: 228 °F
Solubility: Insoluble in water, soluble in alcohol, ether or most organic solvents
Appearance: Colorless or light yellow to green oily liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 45.82000
LogP: 2.68040
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    CAS Number 612-22-6 Product Name 2-ethylnitrobenzene Synonyms 1-ethyl-2-nitrobenzene Molecular Formula C8H9NO2 Molecular Weight 151.16

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Specification

The Benzene,1-ethyl-2-nitro-, with the CAS registry number 612-22-6, is also known as 2-Ethyl-1-nitrobenzene. It belongs to the product categories of Intermediates of Dyes and Pigments; Benzene derivates. Its EINECS number is 210-299-1. This chemical's molecular formula is C8H9NO2 and formula weight is 151.16. What's more, its IUPAC name is 1-ethyl-2-nitrobenzene. It is used as intermediates of dye, pesticide and also for making mining explosive and so on.

Physical properties of Benzene,1-ethyl-2-nitro- are: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)#H bond acceptors: 3; (5)#H bond donors: 0; (6)#Freely Rotating Bonds: 2; (7)Polar Surface Area: 45.82 Å2; (8)Index of Refraction: 1.544; (9)Molar Refractivity: 42.34 cm3; (10)Molar Volume: 134 cm3; (11)Surface Tension: 41 dyne/cm; (12)Density: 1.127 g/cm3; (13)Flash Point: 86.9 °C; (14)Enthalpy of Vaporization: 45.01 kJ/mol; (15)Boiling Point: 232.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0895 mmHg at 25°C.

Preparation: this chemical can be prepared by ethylbenzene by heating. This reaction will need reagent ammonium molybdate, HNO3, water and solvent CHCl3 with the reaction time of 6 hours. It is a reaction of nitration. The yield is about 83%.

Uses of Benzene,1-ethyl-2-nitro-: it can be used to produce 2-ethyl-aniline at the temperature of 40°C. It will need reagent H2 and solvent ethanol. It need catalyst 1% Pd in AV-17-8-Pd. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When using it, you should wear suitable protective clothing. 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)Canonical SMILES: CCC1=CC=CC=C1[N+](=O)[O-]
(2)InChI: InChI=1S/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3
(3)InChIKey: PXWYZLWEKCMTEZ-UHFFFAOYSA-N