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.