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| CAS No.: | 81-20-9 |
|---|---|
| Name: | 2,6-Dimethyl-1-nitrobenzene |
| Article Data: | 56 |
| Molecular Structure: | |
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|
|
| Formula: | C8H9NO2 |
| Molecular Weight: | 151.165 |
| Synonyms: | m-Xylene,2-nitro- (6CI,7CI,8CI);1,3-Dimethyl-2-nitrobenzene;2,6-Dimethylnitrobenzene;2-Nitro-1,3-dimethylbenzene;2-Nitro-1,3-xylene;2-Nitro-m-xylene;NSC 9811; |
| EINECS: | 201-333-6 |
| Density: | 1.129 g/cm3 |
| Melting Point: | 14-16 °C(lit.) |
| Boiling Point: | 224.4 °C at 760 mmHg |
| Flash Point: | 87.8 °C |
| Solubility: | Insoluble in water |
| Appearance: | colourless to light yellow liquid |
| Hazard Symbols: |
 N, Xn, F,  T
|
| Risk Codes: | 51/53-20/21-40-36/37/38-23/24/25 |
| Safety: | 61-36/37-36-26-16-45-36/37/39-13 |
| Transport Information: | UN 1665 6.1/PG 2 |
| PSA: | 45.82000 |
| LogP: | 2.73480 |
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Specification
The IUPAC name of 2-Nitro-m-xylene is 1,3-dimethyl-2-nitrobenzene CAS Registry Number 81-20-9 1,3-Dimethyl-2-nitrobenzene ; 2,6-Dimethylnitrobenzene ; 4-05-00-00948 (Beilstein Handbook Reference) ; BRN 2046066 ; Benzene, 1,3-dimethyl-2-nitro- ; CCRIS 3119 . The product's categories are Intermediates of Dyes and Pigments, Aromatic Hydrocarbons (substituted) & Derivatives, DAlphabetic and Volatiles/ Semivolatiles .
The 2-Nitro-m-xylene is colourless to light yellow liquid which is insoluble in water and soluble in ethanol . It is incompatible with strong oxidizers and strong bases. Hazardous decomposition products are nitrogen oxides, carbon monoxide, carbon dioxide. This product is used as pharmaceutical intermediate in organic synthesis and . It is also used for the synthesis of Direct Violet 7 and Solvent Red 26.
The 2-Nitro-m-xylene is highly toxic. It is flammable by fire. It will produce toxic nitrogen oxide gas by heating. So the storage environment should be ventilate, low-temperature and dry. Keep it separate from raw materials of food and reducing agent.
This product is harmful by inhalation and in contact with skin. It is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. So it should keep away from food, drink and animal foodstuffs and keep away from sources of ignition. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.87 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.87 ; (4)ACD/LogD (pH 7.4): 2.87 ; (5)ACD/BCF (pH 5.5): 89.13 ; (6)ACD/BCF (pH 7.4): 89.13 ; (7)ACD/KOC (pH 5.5): 865.86 ; (8)ACD/KOC (pH 7.4): 865.86 ; (9)#H bond acceptors: 3 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.547 ; (13)Molar Refractivity: 42.44 cm3 ; (14)Molar Volume: 133.8 cm3 ; (15)Polarizability: 16.82×10-24 cm3 ; (16)Surface Tension: 40.7 dyne/cm ; (17)Enthalpy of Vaporization: 44.22 kJ/mol ; (18)Vapour Pressure: 0.136 mmHg at 25°C ; (19)Exact Mass: 151.063329 ; (20)MonoIsotopic Mass: 151.063329 ; (21)Topological Polar Surface Area: 45.8 ; (22)Heavy Atom Count: 11. People can use the following data to convert to the molecule structure. SMILES: O=[N+]([O-])c1c(cccc1C)C; InChI: InChI=1/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3.
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 45mg/kg (45mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00236, |