CAS No.81029-03-0,2,3-DIMETHYL-4-NITROANISOLE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	81029-03-0
Name:	2,3-DIMETHYL-4-NITROANISOLE
Article Data:	3

Formula:	C₉H₁₁NO₃
Molecular Weight:	181.191
Synonyms:	Anisole,2,3-dimethyl-4-nitro- (6CI);1-Methoxy-2,3-dimethyl-4-nitrobenzene;2,3-Dimethyl-4-nitroanisole;4-Methoxy-2,3-dimethylnitrobenzene;
EINECS:	279-674-5
Density:	1.148 g/cm³
Melting Point:	70-73 °C(lit.)
Boiling Point:	303.2 °C at 760 mmHg
Flash Point:	141.2 °C
Appearance:	light beige-green powder and chunks
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	55.05000
LogP:	2.74340

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Specification

This chemical is called 2,3-Dimethyl-4-nitroanisole, and its IUPAC name is 1-methoxy-2,3-dimethyl-4-nitrobenzene. With the molecular formula of , its molecular weight is C₉H₁₁NO₃. The CAS registry number of this chemical is 81029-03-0, and its product categories are Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. According to the standard use, this chemical is not easy to decompose. In addition, this chemical should be stored sealed in the cool and dry place.

Other characteristics of the chemical can be summarised as followings: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 102.83; (6)ACD/BCF (pH 7.4): 102.83; (7)ACD/KOC (pH 5.5): 959.14; (8)ACD/KOC (pH 7.4): 959.14; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 49.12 cm³; (15)Molar Volume: 157.8 cm³; (16)Polarizability: 19.47×10^-24cm³; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.148 g/cm³; (19)Flash Point: 141.2 °C; (20)Enthalpy of Vaporization: 52.18 kJ/mol; (21)Boiling Point: 303.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0017 mmHg at 25°C.

Preparation of this chemical: The 2,3-Dimethyl-4-nitroanisole could be obtained the reactants of tetranitromethane and 2,3-dimethyl-anisole, the solvent of CH₂Cl₂. The yield is 15.1 %. In addition, this reaction should be taken for 8 hours at the temperature of 20 °C. The other condion is irradiation.

Uses of this chemical: The 4-methoxy-2,3-dimethylaniline could be obtained by the reactant of 2,3-Dimethyl-4-nitroanisole, and the reagent of H₂, the solvent of methanol, and the catalyst of 10percent Pd/C. This reaction should be taken at the pressure of 836, and its yield is 98 %.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1ccc(OC)c(c1C)C
2.InChI: InChI=1/C9H11NO3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3
3.InChIKey: DUBFMQLUMHKYOX-UHFFFAOYAL