2-chloro-6-nitrotoluene 2-chloro-6-nitrotoluene

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:83-42-1

mdl number:mfcd00007205

einecs number:201-475-9

rtecs number:xs9130000

brn number:1239924

pubchem number:24855517

physical property data

1. characteristics: needle-like crystals.

2. density (g/ml,25/4℃): unsure

3. relative vapor density (g/ml,air=1): unsure

4. melting point (ºc): 37 -40℃

5. boiling point (ºc,normal pressure):238℃

6. boiling point (ºc,5.2kpa): unsure

7. refractive index:1.5377（69 ℃)

8. flashpoint (ºc): 125℃

9. specific optical rotation (º): unsure

10. autoignition point or ignition temperature (ºc): unsure

11. vapor pressure (kpa,25ºc): unsure

12. molar volume (m³ /mol):129.5

3. isotonic specific volume (90.2k):336.2

4. surface tension (dyne/cm):45.4

5. polarizability（10^-24cm³):16.85

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 0

5. number of tautomers: none

6. topological molecule polar surface area 45.8

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 157

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

this product should be kept sealed and dry.

synthesis method

obtained from the nitration of o-xylene. cool o-xylene to -10℃, add pre-cooled mixed acid dropwise while stirring (1 portion66%nitric acid2 portion98%sulfuric acid). the dripping temperature is controlled at-10～-5℃, add, continue stirring0.5h. leave to stand to separate the waste acid from the lower layer, take the nitrification solution from the upper layer and use water and water in sequence. 5%sodium hydroxide solution and water washing, then steam distillation, and then fractionation to obtain3-nitro-o-xylene. yield50%.

purpose

used as pharmaceutical intermediates .

: 9pt; font-family: 宋体; mso-ascii-font-family: arial; mso-hansi-font-family: arial; mso-bidi-font-family: arial; mso-ansi-language: en-us; mso -fareast-language: zh-cn; mso-bidi-language: ar-sa”>℃, add pre-cooled mixed acid dropwise under stirring (1 shares 66%nitric acid2 portion98%formed with sulfuric acid). the dripping temperature is controlled at-10～-5℃, add, continue stirring0.5h. leave to stand to separate the waste acid from the lower layer, take the nitrification solution from the upper layer and use water and water in sequence. 5%sodium hydroxide solution and water washing, then steam distillation, and then fractionation to obtain3-nitro-o-xylene. yield50%.

purpose

used as pharmaceutical intermediates .

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purpose

used as pharmaceutical intermediates .