Cearoin

Base Information

• Chemical Name: Cearoin
• CAS No.: 52811-37-7
• Molecular Formula: C14H12 O4
• Molecular Weight: 244.247
• Hs Code.: 2914509090
• DSSTox Substance ID: DTXSID20398097
• Nikkaji Number: J10.126E
• Wikidata: Q27188692
• Metabolomics Workbench ID: 123719
• ChEMBL ID: CHEMBL1613209
• Mol file: 52811-37-7.mol

Synonyms:2,5-dihydroxy-4-methoxybenzophenone;5-OH-BP-3 compound

Chemical Property of Cearoin

Chemical Property:

• Vapor Pressure: 1.72E-08mmHg at 25°C
• Melting Point: 188 °C(Solv: ethanol (64-17-5))
• Boiling Point: 443.8°C at 760 mmHg
• PKA: 8.25±0.48(Predicted)
• Flash Point: 171.7°C
• PSA: 66.76000
• Density: 1.296g/cm³
• LogP: 2.33740
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 244.07355886
• Heavy Atom Count: 18
• Complexity: 286

Purity/Quality:

Analysis control,98.0% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)O

Technology Process of Cearoin

There total 5 articles about Cearoin 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: 85.0%

Benzophenone-3 (131-57-7,897050-18-9) → (2,5-dihydroxy-4-methoxyphenyl)phenylmethanone (52811-37-7)

Guidance literature:

With C₂₈H₄₆N₄O₁₀S₂; dihydrogen peroxide; acetic acid; iron(II) chloride; In water; acetonitrile; at 80 ℃; for 1h; regioselective reaction;

DOI:10.1126/science.abj0731

Reference yield:

C8H7ClO4 (1378871-36-3) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → (2,5-dihydroxy-4-methoxyphenyl)phenylmethanone (52811-37-7)

Guidance literature:

C₈H₇ClO₄; benzene; With aluminum (III) chloride; In diethyl ether; at 90 ℃;

With hydrogenchloride; In water; at 70 ℃; for 0.5h;

DOI:10.1002/ardp.201100279

Reference yield:

2-benzoyl-5-methoxybenzoquinone (52811-36-6) → (2,5-dihydroxy-4-methoxyphenyl)phenylmethanone (52811-37-7)

Guidance literature:

With sulfur dioxide; acetic acid;

upstream raw materials:

Benzophenone-3

2-benzoyl-5-methoxybenzoquinone

2-hydroxy-4,5-dimethoxybenzophenone

C₈H₇ClO₄

Downstream raw materials:

7-methoxy-2-oxo-4-phenyl-2H-chromen-6-yl acetate

(5-Ethoxy-2-hydroxy-4-methoxy-phenyl)-phenyl-methanone

(5-Ethoxy-2,4-dimethoxy-phenyl)-phenyl-methanone

2-hydroxy-4,5-dimethoxybenzophenone

Refernces

• 1、 Kumar, Sarvesh,Reddy L, Chandra Shekhar,Kumar, Yogesh,Kumar, Amit,Singh, Brajendra K.,Kumar, Vineet,Malhotra, Shashwat,Pandey, Mukesh K.,Jain, Rajni,Thimmulappa, Rajesh,Sharma, Sunil K.,Prasad, Ashok K.,Biswal, Shyam,Van Der Eycken, Erik,Depass, Anthony L.,Malhotra, Sanjay V.,Ghosh, Balaram,Parmar, Virinder S.. "Arylalkyl ketones, benzophenones, desoxybenzoins and chalcones inhibit TNF-α induced expression of ICAM-1: Structure-activity analysis". experimental part. p. 368 - 377. Retrieved 2012/07/31.