| Identification | More | [Name]
Isobutyl 3,5-diamino-4-chloro benzoate | [CAS]
32961-44-7 | [Synonyms]
3,5-DIAMINO-4-CHLORO-BENZOIC ACID ISOBUTYL ESTER
4-chloro-3,5-diaminobenzoic acid isobutyl ester
ISOBUTYL 3,5-DIAMINO-4-CHLOROBENZOATE
ISOBUTYL 4-CHLORO-3,5-DIAMINOBENZOATE
TIMTEC-BB SBB003200
3,5-diamino-4-chloro-benzoicaci2-methylpropylester
ISOBUTYL 3,5-DIAMINO-4-CHLOROBENZOATER
Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester
3,5-diamino-4-chloro-benzoic acid 2-methylpropyl ester
2-methylpropyl-3,5-diamino-4-chlorobenzoate | [EINECS(EC#)]
251-311-5 | [Molecular Formula]
C11H15ClN2O2 | [MDL Number]
MFCD00272560 | [Molecular Weight]
242.7 | [MOL File]
32961-44-7.mol |
| Chemical Properties | Back Directory | [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]
32961-44-7(EPA Substance) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn | [Risk Statements ]
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . | [WGK Germany ]
3
| [HazardClass ]
IRRITANT |
| Hazard Information | Back Directory | [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 |
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