3-Amino-4-chlorobenzoic acid

Base Information

• Chemical Name: 3-Amino-4-chlorobenzoic acid
• CAS No.: 2840-28-0
• Molecular Formula: C7H6ClNO2
• Molecular Weight: 171.583
• Hs Code.: DERIVATION
• European Community (EC) Number: 220-635-9
• NSC Number: 211572
• UNII: 3Q8R4430CF
• DSSTox Substance ID: DTXSID8044414
• Nikkaji Number: J80.574B
• Wikidata: Q27257898
• ChEMBL ID: CHEMBL3187922
• Mol file: 2840-28-0.mol

Synonyms:3-Amino-4-chlorobenzoic acid;2840-28-0;Benzoic acid, 3-amino-4-chloro-;3-Amino-4-chloro-benzoic acid;MFCD00007671;4-chloro-3-aminobenzoic acid;UNII-3Q8R4430CF;3-amino-4-chloro benzoic acid;DTXSID8044414;3Q8R4430CF;EINECS 220-635-9;NSC 211572;NSC-211572;EC 220-635-9;3-Amino-4-chlorobenzoicAcid;NSC211572;SCHEMBL51027;3 -amino-4-chlorobenzoic acid;3-amino 4-chloro benzoic acid;4-chloro-3-amino benzoic acid;4-chloro-3-amino-benzoic acid;CHEMBL3187922;DTXCID6024414;2-amino-4-carboxy-1-chlorobenzene;AMY21958;Tox21_302124;CK2207;STK345956;4-CHLORO-5-AMINOBENZOIC ACID;AKOS000109249;AC-6120;CS-W021834;NCGC00255916-01;AS-11933;SY001488;CAS-2840-28-0;A0635;BB 0245793;FT-0614970;EN300-20481;3-Amino-4-chlorobenzoic acid, >=98.0% (T);A819438;W-107045;Q27257898;3-amino-4-chloro-benzoate;F2191-0178;Z104478358

Chemical Property of 3-Amino-4-chlorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 9.08E-06mmHg at 25°C
• Melting Point: 214-215 °C(lit.)
• Refractive Index: 1.5560 (estimate)
• Boiling Point: 358.7 °C at 760 mmHg
• PKA: 4.13±0.10(Predicted)
• Flash Point: 170.7 °C
• PSA: 63.32000
• Density: 1.476 g/cm³
• LogP: 2.20160
• Storage Temp.: Store below +30°C.
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.0087061
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

99% ^*data from raw suppliers

3-Amino-4-chlorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)N)Cl
• Uses: 3-Amino-4-chlorobenzoic Acid is a useful reagent for preparation of novel bis-triazolyl-aryl-benzimidazole-thiol derivatives.

Technology Process of 3-Amino-4-chlorobenzoic acid

There total 8 articles about 3-Amino-4-chlorobenzoic acid 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%

2,2'-thiobis-ethanol (111-48-8) + 4-chloro-3-nitrobenzoate (96-99-1) → 3-amino-4-chloro-benzoic acid (2840-28-0)

Guidance literature:

In methanol; water;

Reference yield: 72.01%

methyl 3-amino-4-chlorobenzoate (40872-87-5) → 3-amino-4-chloro-benzoic acid (2840-28-0)

Guidance literature:

methyl 3-amino-4-chlorobenzoate; With water; lithium hydroxide; In tetrahydrofuran; at 20 ℃; for 12h;

With citric acid; at 0 ℃;

Reference yield:

4-chloro-3-nitrobenzoate (96-99-1) → 3-amino-4-chloro-benzoic acid (2840-28-0)

Guidance literature:

With hydrogenchloride; tin;

upstream raw materials:

3-azidobenzoic acid

3-(acetylamino)-4-chlorobenzoic acid

4-chloro-3-nitrobenzoate

hydrogenchloride

Downstream raw materials:

meta-aminobenzoic acid

quinoline-8-chloro-5-carboxylic acid

2-Methyl-6-carboxyindole

4-chloro-3-iodobenzoic acid