4-(1H-pyrazol-1-yl)benzoyl chloride

Base Information

• Chemical Name: 4-(1H-pyrazol-1-yl)benzoyl chloride
• CAS No.: 220461-83-6
• Molecular Formula: C10H7 Cl N2 O
• Molecular Weight: 206.631
• Hs Code.: 2916399090
• European Community (EC) Number: 638-954-0
• DSSTox Substance ID: DTXSID40380111
• Wikidata: Q72503616
• Mol file: 220461-83-6.mol

Synonyms:4-(1H-pyrazol-1-yl)benzoyl chloride;220461-83-6;4-pyrazol-1-ylbenzoyl chloride;4-(pyrazol-1-yl)benzoyl chloride;SCHEMBL1019716;4-(1-pyrazolyl)benzoyl chloride;DTXSID40380111;UHDHZXQMHIQHSO-UHFFFAOYSA-N;4-(1H-pyrazol-1yl)benzoyl chloride;MFCD02681936;AKOS015900037;PS-10727;FT-0616478;4-(1H-Pyrazol-1-yl)benzoyl chloride, AldrichCPR

Chemical Property of 4-(1H-pyrazol-1-yl)benzoyl chloride

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 118℃
• Boiling Point: 319.9°Cat760mmHg
• Flash Point: 147.2°C
• PSA: 34.89000
• Density: 1.3g/cm³
• LogP: 2.25130
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 206.0246905
• Heavy Atom Count: 14
• Complexity: 214

Purity/Quality:

98%min ^*data from raw suppliers

4-(1H-Pyrazol-1-yl)benzoylChloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: R34:Causes burns.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(1H-pyrazol-1-yl)benzoyl chloride

There total 2 articles about 4-(1H-pyrazol-1-yl)benzoyl chloride 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:

4-(1H-pyrazol-1-yl)benzoic acid (16209-00-0) → 4-(1H-pyrazol-1-yl)benzoyl chloride (220461-83-6)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20 ℃; for 18h;

Reference yield:

oxalyl dichloride (79-37-8) + 4-(1H-pyrazol-1-yl)benzoic acid (16209-00-0) → 4-(1H-pyrazol-1-yl)benzoyl chloride (220461-83-6)

Guidance literature:

In N-methyl-acetamide; dichloromethane;

Reference yield: 66.0%

4-(1H-pyrazol-1-yl)benzoyl chloride (220461-83-6) + methyl [(6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidin-2-yl)thio]acetate hydrochloride (910802-66-3) → methyl [(6-ethyl-4-{4-[4-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}thieno[2,3-d]pyrimidin-2-yl)thio]acetate

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; for 20h;

upstream raw materials:

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

oxalyl dichloride

Downstream raw materials:

[4-(Pyrazol-1-yl)-phenyl]-(5H,11H-pyrrolo[2,1-c][1,4]benzodiazepin-10-yl)-methanone

Refernces

• 1、 Pan, Fei,Boursalian, Gregory B.,Ritter, Tobias. "Palladium-Catalyzed Decarbonylative Difluoromethylation of Acid Chlorides at Room Temperature". supporting information. p. 16871 - 16876. Retrieved 2018/11/23.
• 2、 -. "Amides that inhibit vanilloid receptor subtype 1 (VR1) receptor". Page/Page column 13. . Retrieved 2008/06/13.