2-Amino-4-chloro-3-methylbenzoic acid

Base Information

• Chemical Name: 2-Amino-4-chloro-3-methylbenzoic acid
• CAS No.: 98968-68-4
• Molecular Formula: C8H8ClNO2
• Molecular Weight: 185.61
• DSSTox Substance ID: DTXSID801287534
• Mol file: 98968-68-4.mol

Synonyms:2-amino-4-chloro-3-methylbenzoic acid;98968-68-4;Benzoic acid, 2-amino-4-chloro-3-methyl-;Oprea1_471886;AE-646/12709136;SCHEMBL951353;DTXSID801287534;YDA96868;MFCD01925304;2-amino-4-chloro-3-methylbenzoicacid;AKOS001147510;AS-47876;CS-0132960;FT-0696786;EN300-53633;F16600;Z104343432

Chemical Property of 2-Amino-4-chloro-3-methylbenzoic acid

Chemical Property:

• Melting Point: 210-212 °C
• Boiling Point: 352.8±42.0 °C(Predicted)
• PKA: 4.78±0.10(Predicted)
• PSA: 63.32000
• Density: 1.401±0.06 g/cm3(Predicted)
• LogP: 2.51000
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 185.0243562
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

95% ^*data from raw suppliers

2-Amino-4-chloro-3-methylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1N)C(=O)O)Cl
• Uses: 2-Amino-4-chloro-3-methylbenzoic Acid is used in the synthesis of a glycine B antagonist as well as PARP inhibitors. Also used in the preparation of potential anti-tumor agents.

Technology Process of 2-Amino-4-chloro-3-methylbenzoic acid

There total 3 articles about 2-Amino-4-chloro-3-methylbenzoic 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:

6-Chloro-7-methyl-1H-indole-2,3-dione (6374-90-9) → 2-amino-4-chloro-3-methylbenzoic acid (98968-68-4)

Guidance literature:

With sodium hydroxide; dihydrogen peroxide;

DOI:10.1021/jo01135a015

Reference yield:

3-chloro-2-methylbenzenamine (87-60-5) → 2-amino-4-chloro-3-methylbenzoic acid (98968-68-4)

Guidance literature:

Multi-step reaction with 3 steps

1: Na₂SO₄, hydroxylamine sulfate, concd. HCl / H₂O

2: CH₃SO₃H / 70 - 80 °C

3: KOH, KCl, 27percent H₂O₂ / 20 °C

With hydrogenchloride; potassium hydroxide; methanesulfonic acid; potassium chloride; dihydrogen peroxide; hydroxylamine sulfate; sodium sulfate; In water;

DOI:10.1021/jm00105a034

Reference yield:

hydroxyimino-acetic acid-(3-chloro-2-methyl-anilide) → 2-amino-4-chloro-3-methylbenzoic acid (98968-68-4)

Guidance literature:

Multi-step reaction with 2 steps

1: CH₃SO₃H / 70 - 80 °C

2: KOH, KCl, 27percent H₂O₂ / 20 °C

With potassium hydroxide; methanesulfonic acid; potassium chloride; dihydrogen peroxide;

DOI:10.1021/jm00105a034

upstream raw materials:

6-Chloro-7-methyl-1H-indole-2,3-dione

3-chloro-2-methylbenzenamine

Downstream raw materials:

7-chloro-8-methyl-2-phenyl-benzo[d][1,3]oxazin-4-one

4-Chloro-2-iodo-3-methyl-benzoic acid

6-chloro-5-methyl-9-oxo-9H-xanthene-4-acetic acid

2-(2-Carboxymethyl-phenoxy)-4-chloro-3-methyl-benzoic acid

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