4-(3-Phenanthryl)butanoic acid

Base Information

• Chemical Name: 4-(3-Phenanthryl)butanoic acid
• CAS No.: 13728-56-8
• Molecular Formula: C18H16 O2
• Molecular Weight: 264.324
• Hs Code.: 2916399090
• NSC Number: 92828
• DSSTox Substance ID: DTXSID10160129
• Nikkaji Number: J896.292H
• Wikidata: Q83028503
• ChEMBL ID: CHEMBL259325
• Mol file: 13728-56-8.mol

Synonyms:4-(3-phenanthryl)butanoic acid

Chemical Property of 4-(3-Phenanthryl)butanoic acid

Chemical Property:

• Vapor Pressure: 2.63E-10mmHg at 25°C
• Melting Point: 138-139 °C
• Boiling Point: 487.2°Cat760mmHg
• PKA: 4.76±0.10(Predicted)
• Flash Point: 383.7°C
• PSA: 37.30000
• Density: 1.211g/cm³
• LogP: 4.40030
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 264.115029749
• Heavy Atom Count: 20
• Complexity: 338

Purity/Quality:

99% ^*data from raw suppliers

3-PhenanthrenebutanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3)CCCC(=O)O
• Uses: 3-Phenanthrenebutanoic Acid is an intermediate in the synthesis of novel polycyclic aromatic isomers of benz[a]anthracene containing a cyclopenta-fused ring.

Technology Process of 4-(3-Phenanthryl)butanoic acid

There total 3 articles about 4-(3-Phenanthryl)butanoic 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:

4-oxo-4-[3]phenanthryl-butyric acid (13728-55-7) → NSC-92828 (13728-56-8)

Guidance literature:

With hydrogenchloride; amalgamated zinc; acetic acid;

DOI:10.1039/jr9330001012 DOI:10.1021/jo01225a005

Reference yield:

phenanthrene (85-01-8) → NSC-92828 (13728-56-8)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminium chloride; nitrobenzene

2: amalgamated zinc; aqueous hydrochloric acid; acetic acid

With hydrogenchloride; aluminium trichloride; amalgamated zinc; acetic acid; nitrobenzene;

DOI:10.1039/jr9330001012 DOI:10.1021/jo01225a005

Reference yield:

→ NSC-92828 (13728-56-8)

Guidance literature:

upstream raw materials:

4-oxo-4-[3]phenanthryl-butyric acid

phenanthrene

Downstream raw materials:

8-Oxo-8,9,10,11-tetrahydrobenzanthracene

Benzaceanthrylene

(8-Benzanthryl)acetic Acid

1-Oxo-1,2-dihydrobenzoaceanthrylene