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2,6-Dimethyl-1-nitrobenzene

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2,6-Dimethyl-1-nitrobenzene

EINECS 201-333-6
CAS No. 81-20-9 Density 1.129 g/cm3
PSA 45.82000 LogP 2.73480
Solubility Insoluble in water Melting Point 14-16 °C(lit.)
Formula C8H9NO2 Boiling Point 224.4 °C at 760 mmHg
Molecular Weight 151.165 Flash Point 87.8 °C
Transport Information UN 1665 6.1/PG 2 Appearance colourless to light yellow liquid
Safety 61-36/37-36-26-16-45-36/37/39-13 Risk Codes 51/53-20/21-40-36/37/38-23/24/25
Molecular Structure Molecular Structure of 81-20-9 (2,6-Dimethyl-1-nitrobenzene) Hazard Symbols DangerousN,HarmfulXn,FlammableF, ToxicT
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;

Article Data 56

2,6-Dimethyl-1-nitrobenzene Consensus Reports

Reported in EPA TSCA Inventory.

2,6-Dimethyl-1-nitrobenzene 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,

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