m-nitroacetophenone 3′-nitroacetophenone

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:121-89-1

mdl number:mfcd00007259

einecs number:204-504-3

rtecs number:am9625000

brn number:743002

pubchem id:none

physical property data

1. characteristics: yellow needle-like crystals.

2. melting point (℃):81℃

3. boiling point (ºc,2.0kpa):202℃, 167℃(239kpa).

4. solubility:easily soluble in hot water and ether, slightly soluble in ethanol. can evaporate with water vapor.

toxicological data

1, acute toxicity: rat oral administrationld50:3250mg/kg

mouse transperitoneal cavity ld50: 200mg/kg

rabbit skinld50:3ml/kg

2salmonella mutation test system: 1mg/plate

ecological data

none

molecular structure data

5. molecular property data:

1. molar refractive index:42.82

2. molar volume（m³/mol)：132.8

3. isotonic specific volume（90.2k）：347.9

4. surface tension（dyne/cm）47.1

5. dielectric constant:

6. dipole moment（10^-24cm³） ：

7. polarizability:16.97

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: 3

4. number of rotatable chemical bonds: 1

5. number of tautomers: 2

6. topological molecule polar surface area 62.9

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 197

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

none

synthesis method

1. introduction to production methods

obtained from the nitration of acetophenone. additionally, with 2-nitroacetophenone the preparation method is similar, and this product can also be obtained by oxidation of m-nitroethylbenzene.

purpose

2. purpose

used as an intermediate in organic synthesis.

-size: 10pt; color: #333333; font-family: 宋体; mso-ascii-font-family: ‘times new roman’; mso-hansi-font-family: ‘times new roman'”>from acetophenone obtained by nitrification. in addition, with 2-nitro the preparation method of acetophenone is similar, and it can also be obtained by oxidizing m-nitroethylbenzene.

purpose

2. purpose

used as an intermediate in organic synthesis.