2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid

Base Information

• Chemical Name: 2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid
• CAS No.: 220461-68-7
• Molecular Formula: C11H9ClN2O2
• Molecular Weight: 236.658
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID10445766
• Wikidata: Q72454808
• ChEMBL ID: CHEMBL3593497
• Mol file: 220461-68-7.mol

Synonyms:220461-68-7;2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid;2-chloro-4-(3-methylpyrazol-1-yl)benzoic Acid;2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)-benzenecarboxylic acid;2-chloro-4-(3-methyl-1H-pyrazol-1-yl)benzenecarboxylic acid;2-chloro-4-(3-methyl-1H-pyrazol-1-yl)-benzoic acid;SCHEMBL3811575;CHEMBL3593497;DTXSID10445766;JBSFTFLMZMRNLI-UHFFFAOYSA-N;VIA46168;MFCD08056672;AKOS005071128;CS-0315038;F11673;2-chloro-4-(3-methylpyrazol-1-yl)-benzoic acid;7Z-5041;2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoicacid;J-508688;2-chloro-4-(3-methyl-1 H-pyrazol-1-yl)benzoic acid;2-chloro-4-(3-methyl-1H-pyrazol-1-yl)benzenecarboxylic acid, AldrichCPR

Chemical Property of 2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid

Chemical Property:

• Melting Point: 186～189℃
• Boiling Point: 397℃
• Flash Point: 194℃
• PSA: 55.12000
• Density: 1.38
• LogP: 2.53230
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 236.0352552
• Heavy Atom Count: 16
• Complexity: 275

Purity/Quality:

98%min ^*data from raw suppliers

2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)-benzenecarboxylic acid >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C=C1)C2=CC(=C(C=C2)C(=O)O)Cl

Technology Process of 2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid

There total 4 articles about 2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic 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: 99.0%

2-chloro-4-(3-methylpyrazol-1-yl)benzoic acid methyl ester (220462-02-2) → 2-chloro-4-(3-methyl-1H-pyrazol-1-yl)-benzoic acid (220461-68-7)

Guidance literature:

With hydrogenchloride; water; acetic acid; for 6h; Reflux;

DOI:10.1021/jm901084f

Reference yield:

2-chloro-4-(3-methyl-1H-pyrazol-1-yl)benzamide (220461-67-6) → 2-chloro-4-(3-methyl-1H-pyrazol-1-yl)-benzoic acid (220461-68-7)

Guidance literature:

With sulfuric acid; water; sodium nitrite; at 0 - 20 ℃; for 1h;

Reference yield:

methyl 2-chloro-4-fluorobenzoate (85953-29-3) → 2-chloro-4-(3-methyl-1H-pyrazol-1-yl)-benzoic acid (220461-68-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 61 percent / K₂CO₃ / 1-methyl-pyrrolidin-2-one / 5 h / 120 °C

2: 97 percent / 6 N aq. HCl; AcOH / 4 h / Heating

With hydrogenchloride; potassium carbonate; acetic acid; In 1-methyl-pyrrolidin-2-one;

DOI:10.1021/jm000108p

upstream raw materials:

2-chloro-4-(3-methylpyrazol-1-yl)benzoic acid methyl ester

methyl 2-chloro-4-fluorobenzoate

2-chloro-4-(3-methyl-1H-pyrazol-1-yl)benzamide

2-chloro-4-fluorobenzoyl chloride

Downstream raw materials:

2-chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoyl chloride

VNA-932

[2-chloro-4-(3-methyl-1H-pyrazol-1-yl)-phenyl]-(6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-6-yl)-methanone

2-chloro-4-(3-methyl-1H-pyrazol-1-yl)benzamide