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

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 Information

Hazard Codes 

Xn

Risk Statements 

22-36/37/38

Safety Statements 

26

WGK Germany 

3

HazardClass 

IRRITANT

MSDS

• Language:English Provider:4-Chloro-3,5-diaminobenzoic acid isobutyl ester
• Language:English Provider:SigmaAldrich

Isobutyl 3,5-diamino-4-chloro benzoate Usage And Synthesis

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

Isobutyl 3,5-diamino-4-chloro benzoate(32961-44-7)Related Product Information

• Emamectin benzoate
• Isobutyl chloroformate
• Diisobutyl phthalate
• 2-Amino-4-chlorobenzoic acid
• 3-Amino-4-chlorobenzoic acid
• Sodium benzoate
• 4-Aminobenzoic acid
• 3,5-Diaminobenzoic acid
• Tris(trimethylsilyl)phosphate
• Benzyl benzoate
• Methyl anthranilate
• Denatonium Benzoate Anhydrous
• 4-Dimethylaminobenzoic acid
• Anthranilic acid
• Difluorochloromethane
• t-butyl chloroformate
• Methyl 3-amino-4-chlorobenzoate
• 4-CHLORO-3,5-DINITRO-BENZOIC ACID ISOBUTYL ESTER