1-Phenyl-3-adamantanecarboxylic acid

Base Information

• Chemical Name: 1-Phenyl-3-adamantanecarboxylic acid
• CAS No.: 37589-22-3
• Molecular Formula: C17H20 O2
• Molecular Weight: 256.345
• Hs Code.: 2916399090
• European Community (EC) Number: 658-637-0
• DSSTox Substance ID: DTXSID90958642
• Mol file: 37589-22-3.mol

Synonyms:37589-22-3;3-phenyladamantane-1-carboxylic acid;1-Phenyl-3-adamantanecarboxylic acid;3-Phenyl-adamantane-1-carboxylic acid;BRN 2622429;3-phenyl-1-adamantanecarboxylic acid;3-ADAMANTANECARBOXYLIC ACID, 1-PHENYL-;1-phenyl-3-adamantanecarboxylicaci;Enamine_004981;Oprea1_435743;SCHEMBL1548744;DTXSID90958642;APWLCUAAISKVPI-UHFFFAOYSA-N;HMS1408C09;3-phenyladamantane-1-carboxylicacid;1-phenyladamantane-3-carboxylic acid;MFCD01673970;AKOS000114583;AKOS016128193;IDI1_007568;BS-37773;CS-0218111;EN300-00163;SR-01000391306;SR-01000391306-1;Z56881209

Chemical Property of 1-Phenyl-3-adamantanecarboxylic acid

Chemical Property:

• Vapor Pressure: 2.04E-07mmHg at 25°C
• Boiling Point: 408.8°Cat760mmHg
• Flash Point: 190.1°C
• PSA: 37.30000
• Density: 1.248g/cm³
• LogP: 3.60920
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 256.146329876
• Heavy Atom Count: 19
• Complexity: 380

Purity/Quality:

99% ^*data from raw suppliers

3-Phenyladamantane-1-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=CC=C4

Technology Process of 1-Phenyl-3-adamantanecarboxylic acid

There total 3 articles about 1-Phenyl-3-adamantanecarboxylic 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: 79.3%

3-bromoadamantane-1-carboxylic acid (21816-08-0) + chlorobenzene (108-90-7) → 3-phenyl-adamantane-1-carboxylic acid (37589-22-3)

Guidance literature:

With metal chloride; at -10 - 90 ℃; for 11h;

Reference yield:

3-bromoadamantane-1-carboxylic acid (21816-08-0) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 3-phenyl-adamantane-1-carboxylic acid (37589-22-3)

Guidance literature:

With aluminum tri-bromide;

Reference yield:

→ 3-phenyl-adamantane-1-carboxylic acid (37589-22-3)

Guidance literature:

upstream raw materials:

3-bromoadamantane-1-carboxylic acid

benzene

chlorobenzene

Downstream raw materials:

3-phenyladamantane-1-carboxylic acid chloride

Refernces

• 1、 -. "SPHINGOSINE KINASE INHIBITORS". Page/Page column 44. . Retrieved 2008/06/13.