Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester

Base Information

• Chemical Name: Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester
• CAS No.: 32961-44-7
• Deprecated CAS: 100156-97-6
• Molecular Formula: C11H15ClN2O2
• Molecular Weight: 242.705
• Hs Code.: 2922499990
• European Community (EC) Number: 251-311-5
• DSSTox Substance ID: DTXSID8067735
• Nikkaji Number: J36.634J
• Wikidata: Q72485028
• Mol file: 32961-44-7.mol

Synonyms:32961-44-7;Isobutyl 3,5-diamino-4-chlorobenzoate;Isobutyl 4-chloro-3,5-diaminobenzoate;Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester;2-methylpropyl 3,5-diamino-4-chlorobenzoate;isobutyl 3,5-diamino-4-chloro benzoate;EINECS 251-311-5;4-chloro-3,5-diaminobenzoic acid isobutyl ester;ISOBUTYL-3,5-DIAMINO-4-CHLOROBENZOATE;Oprea1_570944;SCHEMBL559800;DTXSID8067735;AMY19337;MFCD00272560;AKOS003273097;CS-W012761;AC-31728;AS-10933;LS-166714;FT-0639070;H10815;SR-01000389386;SR-01000389386-1;W-106800

Chemical Property of Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester

Chemical Property:

• Appearance/Colour: Brown lump
• Vapor Pressure: 1.65E-06mmHg at 25°C
• Melting Point: 86-90 °C(lit.)
• Refractive Index: 1.59
• Boiling Point: 390.1 °C at 760 mmHg
• PKA: 1.75±0.10(Predicted)
• Flash Point: 189.7 °C
• PSA: 78.34000
• Density: 1.252 g/cm³
• LogP: 3.47960
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 242.0822054
• Heavy Atom Count: 16
• Complexity: 236

Purity/Quality:

99% ^*data from raw suppliers

Isobutyl 3,5-diamino-4-chlorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COC(=O)C1=CC(=C(C(=C1)N)Cl)N
• Uses: Isobutyl 3,5-diamino-4-chloro benzoate

Technology Process of Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester

There total 1 articles about Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

isobutyl 3,5-dinitro-4-chlorobenzoate (58263-53-9) → 3,5-diamino-4-chlorobenzoic acid isobutyl ester (32961-44-7)

Guidance literature:

With morpholine; hydrogen; In ethanol; at 90 - 100 ℃; for 1.5h; under 1500.15 - 22502.3 Torr; Solvent; Temperature; Autoclave; Green chemistry;

Reference yield: 91.0%

3,5-diamino-4-chlorobenzoic acid isobutyl ester (32961-44-7) → 3,5-diamino-4-chlorobenzoic acid (69236-82-4)

Guidance literature:

With water; sodium hydroxide; In ethanol; for 1h;

DOI:10.1007/s10593-013-1165-9

Reference yield:

3,5-diamino-4-chlorobenzoic acid isobutyl ester (32961-44-7) → 6-amino-2-(5-amino-2-hydroxyphenyl)-7-chloro-2H-benzotriazole-4-carboxylic acid methyl ester (1426245-10-4)

Guidance literature:

Multi-step reaction with 5 steps

1.1: sodium hydroxide; water / ethanol / 1 h

2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C

2.2: 3.5 h / pH 6

3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 20 h / Reflux

4.1: sodium dithionite; sodium hydroxide / water / 4.5 h / 20 °C

5.1: sulfuric acid / 1,4-dioxane / 8 h / Reflux

5.2: pH 7

With hydrogenchloride; sodium dithionite; copper(ll) sulfate pentahydrate; sulfuric acid; ammonia; water; sodium hydroxide; sodium nitrite; In 1,4-dioxane; ethanol; water; isopropyl alcohol;

DOI:10.1007/s10593-013-1165-9

upstream raw materials:

isobutyl 3,5-dinitro-4-chlorobenzoate

Downstream raw materials:

3,5-diamino-4-chlorobenzoic acid

3,5-diamino-4-chloro-2-(2-hydroxyphenyl)diazenylbenzoic acid

3,5-diamino-4-chloro-2-(2-hydroxy-5-nitrophenylazo)benzoic acid

3,5-diamino-4-chloro-2-(2-hydroxy-4-nitrophenylazo)benzoic acid

Refernces