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69383-68-2

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Basic Information
CAS No.: 69383-68-2
Name: 1-CHLORO-2,4-DIMETHYL-5-NITRO-BENZENE
Article Data: 6
Molecular Structure:
Molecular Structure of 69383-68-2 (1-CHLORO-2,4-DIMETHYL-5-NITRO-BENZENE)
Formula: C8H8ClNO2
Molecular Weight: 185.61
Synonyms: m-Xylene,4-chloro-6-nitro- (3CI);1-Chloro-2,4-dimethyl-5-nitrobenzene;4-Chloro-6-nitro-m-xylene;
Density: 1.273 g/cm3
Boiling Point: 270.8 °C at 760 mmHg
Flash Point: 117.5 °C
PSA: 45.82000
LogP: 3.38820
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    Molecular Formula: C8H8ClNO2 Formula Weight: 185.61

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Specification

The CAS register number of Benzene,1-chloro-2,4-dimethyl-5-nitro- is 69383-68-2. It also can be called as 4-Chloro-6-nitro-m-xylene and the IUPAC name about this chemical is 1-chloro-2,4-dimethyl-5-nitrobenzene. The molecular formula about this chemical is C8H8ClNO2 and the molecular weight is 185.61.

Physical properties about Benzene,1-chloro-2,4-dimethyl-5-nitro- are: (1)ACD/LogP: 3.56; (2)#Freely Rotating Bonds: 1; (3)Polar Surface Area: 45.82Å2; (4)Index of Refraction: 1.562; (5)Molar Refractivity: 47.34 cm3; (6)Molar Volume: 145.7 cm3; (7)Polarizability: 18.76x10-24cm3; (8)Surface Tension: 43.2 dyne/cm; (9)Enthalpy of Vaporization: 48.85 kJ/mol; (10)Boiling Point: 270.8 °C at 760 mmHg; (11)Vapour Pressure: 0.0112 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-[5-(bis-ethoxycarbonyl-methyl)-4-chloro-2-nitro-phenyl]-malonic acid diethyl ester. This reaction will also produce (2-chloro-5-methyl-4-nitro-phenyl)-acetic acid ethyl ester. This reaction is a kind of Decarboxylation//Krapcho's reaction. It will need reagent MgCl2*6H2O and solvent N,N-dimethyl-acηmide. The reaction time is 7 hour(s) with reaction temperature of 140 - 150 ℃. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(c(cc1C)C)[N+]([O-])=O
(2)InChI: InChI=1/C8H8ClNO2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,1-2H3
(3)InChIKey: IDWXDUNLFIGCAL-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H8ClNO2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,1-2H3
(5)Std. InChIKey: IDWXDUNLFIGCAL-UHFFFAOYSA-N