CAS No.89-87-2,4-Nitro-1,3-dimethylbenzene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	89-87-2
Name:	4-Nitro-1,3-dimethylbenzene
Article Data:	62

Formula:	C₈H₉NO₂
Molecular Weight:	151.165
Synonyms:	m-Xylene,4-nitro- (6CI,7CI,8CI);1,3-Dimethyl-4-nitrobenzene;1-Nitro-2,4-dimethylbenzene;2,4-Dimethyl-1-nitrobenzene;4-Nitro-1,3-xylene;4-Nitro-m-xylene;NSC 50661;
EINECS:	201-947-4
Density:	1.129 g/cm³
Melting Point:	7-9 °C(lit.)
Boiling Point:	244.1 °C at 760 mmHg
Flash Point:	107.2 °C
Solubility:	133 mg/L (20 °C) in water
Appearance:	Light yellow to amber liquid
Hazard Symbols:	Xn,T
Risk Codes:	22-20/21/22-36/37/38-23/24/25
Safety:	36/37-45-36/37/39-26-13
Transport Information:	UN 1665 6.1/PG 2
PSA:	45.82000
LogP:	2.73480

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Specification

The IUPAC name of Benzene,2,4-dimethyl-1-nitro- is 2,4-dimethyl-1-nitrobenzene. With the CAS registry number 89-87-2, it is also named as 4-Nitro-1,3-dimethylbenzene. The product's categories are Intermediates of Dyes and Pigments; Benzene Derivates. It is light yellow to amber liquid which is stable, combustible and incompatible with strong bases, strong oxidizing agents. Additioanlly, this chemical should be sealed in the container and stored in the cool and dry place. Besides, keep it away from food, drink and animal foodstuffs.

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: 46.17 kJ/mol; (18)Vapour Pressure: 0.0483 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; (23)Complexity: 153.

Preparation of Benzene,2,4-dimethyl-1-nitro-: It can be obtained by 1,3-dimethyl-benzene. This reaction needs reagent bismuth subnitrate, thionyl chloride and solvent CH₂Cl₂ at temperature of 20 °C. The reaction time is 3 hours. The yield is 74%.

Uses of Benzene,2,4-dimethyl-1-nitro-: It is used as the raw material of pesticide amitraz. And it is also used in organic synthesis. For example: it can react with carbon monoxide to get 2,4-dimethyl-phenyl isocyanate. This reaction needs catalytic agent (Bu₄N), VOCl₂*2THF and solvent 1,2-dichloro-benzene at temperature of 120 °C and the pressure of 750.06. The yield is 39%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. 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.)

People can use the following data to convert to the molecule structure.
1. SMILES:O=[N+]([O-])c1ccc(cc1C)C
2. InChI:InChI=1/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
3. InChIKey:BBUPBICWUURTNP-UHFFFAOYAF