Isobutyl 3,5-diamino-4-chloro benzoate

Isobutyl 3,5-diamino-4-chloro benzoate Property

Melting point:

86-90 °C(lit.)

Boiling point:

390.1±37.0 °C(Predicted)

Density 

1.252±0.06 g/cm3(Predicted)

vapor pressure 

0-3Pa at 25-110℃

storage temp. 

under inert gas (nitrogen or Argon) at 2–8 °C

form 

Solid:particulate/powder

pka

1.75±0.10(Predicted)

Appearance

Gray to dark gray Solid

InChI

InChI=1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3

InChIKey

KHUIRIRTZCOEMK-UHFFFAOYSA-N

SMILES

C(OCC(C)C)(=O)C1=CC(N)=C(Cl)C(N)=C1

LogP

-0.97

CAS DataBase Reference

32961-44-7(CAS DataBase Reference)

EPA Substance Registry System

Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester (32961-44-7)

Safety

Hazard Codes 

Xn

Risk Statements 

22-36/37/38

Safety Statements 

26

WGK Germany 

3

HazardClass 

IRRITANT

Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H412Harmful to aquatic life with long lasting effects

Precautionary statements

P273Avoid release to the environment.

P501Dispose of contents/container to..…

Isobutyl 3,5-diamino-4-chloro benzoate Chemical Properties,Usage,Production

Uses

Isobutyl 3,5-diamino-4-chloro benzoate

Synthesis

1. Preparation of raw materials: weigh 20 g of isobutyl 3,5-dinitro-4-chlorobenzoate, 100 ml of ethanol, 4 g of nickel ruanne and 1 g of morpholine. 2. Procedure: 1) Add the weighed isobutyl 3,5-dinitro-4-chlorobenzoate, nickel ruanne, ethanol and morpholine into the autoclave, seal it, and then replace the gas in the autoclave with nitrogen and hydrogen at 0.2-0.3 MPa, respectively, and repeat the process 3 times each; 2) pass hydrogen into the autoclave until the pressure reaches 3.0 MPa, heat to 90-100°C and maintain this temperature until the pressure in the kettle drops to 2.0 MPa, and then replenish hydrogen to 3.0 MPa; 3) Maintaining the pressure in the reactor between 2.0-3.0 MPa and continuing the reaction for 1.5 hours until the system no longer absorbs hydrogen and the reaction is complete, stopping heating and cooling; 4) After the completion of the reaction, carry out filtration to recover the solid Nguyenne nickel; 5) Concentrate the filtrate under reduced pressure to a viscous state, and then place it in a refrigerator for freeze crystallization. 3. Experimental results: The reaction was successfully completed with 92% yield of isobutyl 4-chloro-3,5-diaminobenzoate.

References

[1] Patent: CN106478436, 2017, A. Location in patent: Paragraph 0005; 0006-0022