Benzoic acid (2-chloro-phenyl)-cyano-methyl ester

Base Information

• Chemical Name: Benzoic acid (2-chloro-phenyl)-cyano-methyl ester
• CAS No.: 89549-74-6
• Molecular Formula: C15H10ClNO2
• Molecular Weight: 271.69800
• European Community (EC) Number: 685-003-0

Synonyms:BENZOIC ACID (2-CHLORO-PHENYL)-CYANO-METHYL ESTER;AKOS024322920

Chemical Property of Benzoic acid (2-chloro-phenyl)-cyano-methyl ester

Chemical Property:

• PSA: 50.09000
• LogP: 3.76168
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 271.0400063
• Heavy Atom Count: 19
• Complexity: 356

Purity/Quality:

BENZOIC ACID (2-CHLORO-PHENYL)-CYANO-METHYL ESTER Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OC(C#N)C2=CC=CC=C2Cl

Technology Process of Benzoic acid (2-chloro-phenyl)-cyano-methyl ester

There total 3 articles about Benzoic acid (2-chloro-phenyl)-cyano-methyl ester 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: 83.0%

potassium cyanide (151-50-8) + 2-chloro-benzaldehyde (89-98-5) + benzoyl chloride (98-88-4) → O-benzoyl-o-chloromandelonitrile (89549-74-6)

Guidance literature:

In water; for 0.5h; Ambient temperature;

Reference yield: 6.0%

2-chloro-benzaldehyde (89-98-5) + 5-benzoyl-4,5-dihydro-1-phenyl-1H-pyrazolo<3,4-d>pyrimidine-4-carbonitrile (110212-00-5) → 1-phenyl-1H-pyrazolo[3,4-d]pyrimidine (53645-79-7) + O-benzoyl-o-chloromandelonitrile (89549-74-6) + Benzoic acid (2-chloro-phenyl)-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-methyl ester (115377-79-2) + 4,4'-bis<1-phenyl-1H-pyrazolo<3,4-d>pyrimidine> (59563-52-9)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; for 0.5h;

Reference yield:

benzoyl cyanide (613-90-1) + 2-chloro-benzaldehyde (89-98-5) → O-benzoyl-o-chloromandelonitrile (89549-74-6)

Guidance literature:

With triethylamine; at 20 ℃; neat (no solvent);

DOI:10.1055/s-0030-1258495

upstream raw materials:

potassium cyanide

2-chloro-benzaldehyde

benzoyl chloride

5-benzoyl-4,5-dihydro-1-phenyl-1H-pyrazolo<3,4-d>pyrimidine-4-carbonitrile

Downstream raw materials:

Benzoic acid (2-chloro-phenyl)-cyano-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-methyl ester

1-phenyl-4-(o-chlorophenyl)pyrazolo<3,4-d>pyrimidine

(2-chloro-phenyl)-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-methanone

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