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Benzene,1-chloro-5-methyl-2,4-dinitro-

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Name

Benzene,1-chloro-5-methyl-2,4-dinitro-

EINECS
CAS No. 51676-74-5 Density 1.532 g/cm3
Solubility Melting Point 87-91 °C(lit.)
Formula C7H5ClN2O4 Boiling Point 334 °C at 760 mmHg
Molecular Weight 216.58 Flash Point 155.8 °C
Transport Information 2811 Appearance
Safety 36/37 Risk Codes 43
Molecular Structure Molecular Structure of 51676-74-5 (Benzene,1-chloro-5-methyl-2,4-dinitro-) Hazard Symbols IrritantXi
Synonyms

Toluene,5-chloro-2,4-dinitro- (6CI,7CI);1-Chloro-3-methyl-4,6-dinitrobenzene;1-Chloro-4,6-dinitro-3-methylbenzene;1-Chloro-5-methyl-2,4-dinitrobenzene;3-Chloro-4,6-dinitrotoluene;5-Chloro-2,4-dinitrotoluene;NSC 77049;

 

Benzene,1-chloro-5-methyl-2,4-dinitro- Specification

The CAS register number of Benzene,1-chloro-5-methyl-2,4-dinitro- is 51676-74-5. It also can be called as 1-Chloro-4,6-dinitro-3-methylbenzene and the systematic name about this chemical is 1-chloro-5-methyl-2,4-dinitrobenzene. The molecular formula about this chemical is C7H5ClN2O4 and the molecular weight is 216.58. It belongs to the following product categories which include Nitro Compounds; Nitrogen Compounds; Organic Building Blocks and so on.

Physical properties about Benzene,1-chloro-5-methyl-2,4-dinitro- are: (1)ACD/LogP: 2.52; (2)#H bond acceptors: 6; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 91.64 Å2; (5)Index of Refraction: 1.61; (6)Molar Refractivity: 49.06 cm3; (7)Molar Volume: 141.3 cm3; (8)Polarizability: 19.45x10-24cm3; (9)Surface Tension: 59 dyne/cm; (10)Density: 1.532 g/cm3; (11)Flash Point: 155.8 °C; (12)Enthalpy of Vaporization: 55.4 kJ/mol; (13)Boiling Point: 334 °C at 760 mmHg; (14)Vapour Pressure: 0.000255 mmHg at  25 °C.

Preparation: this chemical can be prepared by 5-methyl-2,4-dinitro-aniline. This reaction will need reagent of CuCl2, tert-butylnitrite and solvent of acetonitrile. The reaction time is 2 hours with reaction temperature of 65 °C. The yield is about 92%.

Uses of Benzene,1-chloro-5-methyl-2,4-dinitro-: it can be used to produce 4-chloro-6-methyl-m-phenylenediamine. This reaction will need reagent of aq. HCl, SnCl2. The reaction time is 1 hour with reaction temperature of 70 - 75 °C. The yield is about 50%.

When you are using this chemical, please be cautious about it as the following:
It may cause sensitization by skin contact. If you want to use this chemical, wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(c(cc1Cl)C)[N+]([O-])=O
(2)InChI: InChI=1/C7H5ClN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3
(3)InChIKey: KPDPGZNHKMJEFZ-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C7H5ClN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3
(5)Std. InChIKey: KPDPGZNHKMJEFZ-UHFFFAOYSA-N

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