(1R,2S)-2-(4-bromobenzoyl)cyclohexane-1-carboxylate

Base Information

• Chemical Name: (1R,2S)-2-(4-bromobenzoyl)cyclohexane-1-carboxylate
• CAS No.: 85603-41-4
• Molecular Formula: C14H14BrO3^-
• Molecular Weight: 311.175
• Hs Code.: 29183000
• DSSTox Substance ID: DTXSID90474534
• Wikidata: Q82304609
• Mol file: 85603-41-4.mol

Synonyms:(1R,2S)-2-(4-bromobenzoyl)cyclohexane-1-carboxylate;85603-41-4;DTXSID90474534

Chemical Property of (1R,2S)-2-(4-bromobenzoyl)cyclohexane-1-carboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 171-175 °C
• Refractive Index: 1.4620 (estimate)
• Boiling Point: 465.728 °C at 760 mmHg
• PKA: 4.27±0.44(Predicted)
• Flash Point: 235.464 °C
• PSA: 54.37000
• Density: 1.4606 (rough estimate)
• LogP: 3.52280
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 309.01263
• Heavy Atom Count: 18
• Complexity: 316

Purity/Quality:

98%Min ^*data from raw suppliers

CIS-2-(4-BROMOBENZOYL)-1-CYCLOHEXANE-CARBOXYLIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(C(C1)C(=O)C2=CC=C(C=C2)Br)C(=O)[O-]
• Isomeric SMILES: C1CC[C@H]([C@H](C1)C(=O)C2=CC=C(C=C2)Br)C(=O)[O-]

Technology Process of (1R,2S)-2-(4-bromobenzoyl)cyclohexane-1-carboxylate

There total 4 articles about (1R,2S)-2-(4-bromobenzoyl)cyclohexane-1-carboxylate 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:

(+/-)-cis-2-(4-bromo-benzoyl)-cyclohexanecarboxylic acid (85603-41-4,212757-09-0) → trans-2-(4-bromobenzoyl)cyclohexane-1-carboxylic acid (85603-41-4,212757-09-0)

Guidance literature:

With sodium carbonate;

DOI:10.1021/ja01276a034

Reference yield:

bromobenzene (108-86-1,52753-63-6) → trans-2-(4-bromobenzoyl)cyclohexane-1-carboxylic acid (85603-41-4,212757-09-0)

Guidance literature:

With aluminium trichloride;

DOI:10.1021/ja01276a034

Reference yield:

bromobenzene (108-86-1,52753-63-6) → (+/-)-cis-2-(4-bromo-benzoyl)-cyclohexanecarboxylic acid (85603-41-4,212757-09-0)

Guidance literature:

With aluminium trichloride;

DOI:10.1021/ja01276a034

upstream raw materials:

(+/-)-cis-2-(4-bromo-benzoyl)-cyclohexanecarboxylic acid

bromobenzene

Downstream raw materials:

(+/-)-2-((Z)-4-bromo-α-hydroxy-benzylidene)-cyclohexanecarboxylic acid-lactone

trans-2-(4-bromobenzoyl)cyclohexane-1-carboxylic acid