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

Base Information

• Chemical Name: 2-Chloro-4-(1H-pyrazol-1-yl)benzoic acid
• CAS No.: 313674-12-3
• Molecular Formula: C₁₀H₇ClN₂O₂
• Molecular Weight: 222.631
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID30377015
• Wikidata: Q82166023
• Mol file: 313674-12-3.mol

Synonyms:313674-12-3;2-Chloro-4-(1H-pyrazol-1-yl)benzoic acid;2-chloro-4-(1H-pyrazol-1-yl)benzenecarboxylic acid;2-chloro-4-pyrazol-1-ylbenzoic acid;SCHEMBL5064593;DTXSID30377015;JBLRHBKKTPDCTI-UHFFFAOYSA-N;MFCD03425733;AKOS000479712;2-Chloro-4-(1H-pyrazol-1-yl)benzoicacid;CS-0148498;FT-0769387;EN300-7399598;1T-1487;J-508687;Z1042084908;2-chloro-4-(1H-pyrazol-1-yl)benzenecarboxylic acid, AldrichCPR

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

Chemical Property:

• Melting Point: 210-213°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 222.0196052
• Heavy Atom Count: 15
• Complexity: 250

Purity/Quality:

98%min ^*data from raw suppliers

2-chloro-4-(1H-pyrazol-1-yl)benzenecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: C1=CN(N=C1)C2=CC(=C(C=C2)C(=O)O)Cl

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

There total 3 articles about 2-Chloro-4-(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: 100.0%

2-chloro-4-(pyrazol-1-yl)benzoic acid methyl ester (313674-09-8) → 2-chloro-4-(1H-pyrazol-1-yl)benzoic acid (313674-12-3)

Guidance literature:

With hydrogenchloride; acetic acid; for 4h; Heating;

DOI:10.1021/jm000108p

Reference yield:

methyl 2-chloro-4-fluorobenzoate (85953-29-3) → 2-chloro-4-(1H-pyrazol-1-yl)benzoic acid (313674-12-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 85 percent / K₂CO₃ / 1-methyl-pyrrolidin-2-one / 5 h / 120 °C

2: 100 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

Reference yield:

→ 2-chloro-4-(1H-pyrazol-1-yl)benzoic acid (313674-12-3)

Guidance literature:

upstream raw materials:

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

methyl 2-chloro-4-fluorobenzoate

Downstream raw materials:

2-chloro-4-pyrazol-1-ylbenzoyl chloride

methyl (2Z)-{1-[2-chloro-4-(1H-pyrazol-1-yl)benzoyl]-4,4-difluoro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-ylidene}acetate

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