2-amino-5-chlorobenzophenone

Structural formula

Business number	07F4
Molecular formula	C13H10ClNO
Molecular weight	231.68
label	2-Benzoyl-4-chloroaniline, 2-amino-5-chlorobenzophenone, 2-amino-5-chlorobenzophenone, 2-Amino-5-chlorobenzophenone, 4-Chloro-2-benzoylaniline, H2NC6H3(Cl)COC6H5, For the preparation of sedative drugs

• 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:719-59-5

MDL number:MFCD00007839

EINECS number:211-949-7

RTECS number:PC4933500

BRN number:475640

PubChem number:24890879

Physical property data

1. Character:Yellow or bright yellow needle crystal

2. Density (g/mL,25/4℃):1.33

3. Relative vapor density (g/mL,air=1): Undetermined

4. Melting point (ºC): 96 -100

5. Boiling point (ºC,5mmHg):207

6. Boiling point (ºC,5.2kPa): Undetermined

7.   Refractive Index: Undetermined

8. Flashpoint (ºC): 211

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: insoluble in water

Toxicological data

Acute toxicity: miceceliacLD50：681mg/ kg

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission

Molecular structure data

1. Molar refractive index: 65.17

2. Molar volume(m³/mol）：181.7

3. isotonic ratio（90.2K）：488.6

4. Surface Tension(dyne/cm)：52.2

5. Dielectric constant:

6. Dipole moment(10^-24cm³)：

7. Polarizability: 25.83

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 4

6. Topological molecule polar surface area 43.1

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 250

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

Stable under normal temperature and pressure, avoid contact with oxides

Storage method

Keep container tightly sealed Take it out of the container and store it in a cool, dry place

Synthesis method

（1) is produced by the reaction of p-chloroaniline and benzoyl chloride. First, add p-chlorobenzene into the glass-lined reaction pot. -bidi-font-family: Tahoma; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA”>70 ℃The following, add anhydrous zinc chloride, add benzoyl chloride dropwise while stirring, then raise the temperature, and wait until the temperature is 195-205℃ Insulation2hAfter, use90-95℃ Wash five times with hot water (the water layer and washing liquid recover benzoic acid and zinc chloride) in100℃Slowly add the sulfuric acid at 142℃Insulation40min. Pour the liquid into the liquid while it is hot0-5℃In water, a solid precipitates. Under stirring, adjust with liquid sodapHNo higher than1, in20 -25℃Filter. The filtrate recovers p-chloroaniline. The filter cake is suspended in water and neutralized topH=6, filter dry, wash with water until neutral, and dry to obtain crude product. Then add 6-7ethanol,6%Activated carbon, reflux30min, filter and crystallize, bake Work hard and get quality products. (2) cyclization of p-nitrochlorobenzene and cyanobenzyl to obtain isoxazole, then ring opening and reduction And get.

Purpose

Used as a pharmaceutical intermediate, mainly used in the preparation of sedative drugs such as chlordiazepoxide, diazepam, diazepam, and sulfazepam

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