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| CAS No.: | 83-41-0 |
|---|---|
| Name: | 3-Nitro-o-xylene |
| Molecular Structure: | |
|
|
|
| Formula: | C8H9NO2 |
| Molecular Weight: | 151.165 |
| Synonyms: | o-Xylene,3-nitro- (6CI,7CI);1,2-Dimethyl-3-nitrobenzene;2,3-Dimethyl-1-nitrobenzene;2,3-Dimethylnitrobenzene;3-Nitro-o-xylol;NSC 5402; |
| EINECS: | 201-474-3 |
| Density: | 1.129 g/cm3 |
| Melting Point: | 7-9 °C(lit.) |
| Boiling Point: | 243.3 °C at 760 mmHg |
| Flash Point: | 107.8 °C |
| Solubility: | insoluble in water |
| Appearance: | Yellow liquid |
| Hazard Symbols: |
 T, N
|
| Risk Codes: | 51/53-36/37/38-23/24/25 |
| Safety: | 61-45-36/37/39-26-13 |
| Transport Information: | UN 3082 9/PG 3 |
| PSA: | 45.82000 |
| LogP: | 2.73480 |
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Specification
The IUPAC name of 3-Nitro-o-xylene is 1,2-dimethyl-3-nitrobenzene. With the CAS registry number 83-41-0, it is also named as 2,3-Dimethylnitrobenzene. The product's categories are Intermediates of Dyes and Pigments; Aromatic Hydrocarbons (substituted) & Derivatives. Besides, it is yellow liquid, which should be stored in closed and dry place. In addition, this chemical is insoluble in water and incompatible with strong oxidizers and strong bases.
The other characteristics of this product can be summarized as: (1)EINECS: 201-474-3; (2)ACD/LogP: 2.87; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.87; (5)ACD/LogD (pH 7.4): 2.87; (6)ACD/BCF (pH 5.5): 89.13; (7)ACD/BCF (pH 7.4): 89.13; (8)ACD/KOC (pH 5.5): 865.86; (9)ACD/KOC (pH 7.4): 865.86; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 42.44 cm3; (15)Molar Volume: 133.8 cm3; (16)Surface Tension: 40.7 dyne/cm; (17)Density: 1.129 g/cm3; (18)Flash Point: 107.8 °C; (19)Melting point: 7-9 °C; (20)Water solubility: 117 mg/L (25 °C); (21)Enthalpy of Vaporization: 46.09 kJ/mol; (22)Boiling Point: 243.3 °C at 760 mmHg; (23)Vapour Pressure: 0.0503 mmHg at 25 °C.
Preparation of 3-Nitro-o-xylene: this chemical can be prepared by nitrification of 1,2-Dimethyl-benzene.
This reaction needs KNO3 and Trifluoroacetic acid. The reaction time is 30 min. The yield is 60 %.
Uses of 3-Nitro-o-xylene: this chemical is used as a pharmaceutical intermediate for the production of anti-inflammatory analgesic mefenamic acid. Furthermore, it can react with Formaldehyde to get 2-(2-Methyl-6-nitro-phenyl)-ethanol.
This reaction needs Et4NOTs and Dimethylformamide at ambient temperature for 3.6 hours. The yield is 98 %.
When you are using this chemical, please be cautious about it as the following: it is toxic by inhalation, in contact with skin and if swallowed. Please keep away from food, drink and animal foodstuffs. It is also rritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, it is toxic to aquatic organisms which may cause long-term adverse effects in the aquatic environment. Please avoid release to the environment. Refer to special instructions / safety data sheets. Additionally, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)c1cccc(c1C)C
(2)InChI: InChI=1/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3
(3)InChIKey: FVHAWXWFPBPFOS-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3
(5)Std. InChIKey: FVHAWXWFPBPFOS-UHFFFAOYSA-N