Methyl 1-phenanthrenecarboxylate

Base Information

• Chemical Name: Methyl 1-phenanthrenecarboxylate
• CAS No.: 25308-62-7
• Molecular Formula: C16H12 O2
• Molecular Weight: 236.27
• NSC Number: 139678
• DSSTox Substance ID: DTXSID10300881
• Nikkaji Number: J1.743.360A
• Wikidata: Q82044289
• Mol file: 25308-62-7.mol

Synonyms:Methyl 1-phenanthrenecarboxylate;25308-62-7;SCHEMBL9485623;DTXSID10300881;WCKSMVOOLJCPKJ-UHFFFAOYSA-N;NSC139678;NSC-139678;1-phenanthrenecarboxylic acid methyl ester

Chemical Property of Methyl 1-phenanthrenecarboxylate

Chemical Property:

• Vapor Pressure: 8.81E-07mmHg at 25°C
• Boiling Point: 405.4°C at 760 mmHg
• Flash Point: 194.3°C
• Density: 1.208g/cm³
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 236.083729621
• Heavy Atom Count: 18
• Complexity: 312

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC2=C1C=CC3=CC=CC=C32

Technology Process of Methyl 1-phenanthrenecarboxylate

There total 8 articles about Methyl 1-phenanthrenecarboxylate 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: 94.0%

o-iodo-methyl-benzoic acid (610-97-9) + bicyclo[2.2.1]hepta-2,5-diene (121-46-0) + 2-bromobenzoic acid chloride (7154-66-7) → phenanthrene-1-carboxylic acid methyl ester (25308-62-7)

Guidance literature:

With palladium diacetate; caesium carbonate; triphenylphosphine; In N,N-dimethyl-formamide; at 105 ℃; for 10h; Inert atmosphere;

DOI:10.3762/bjoc.15.26

Reference yield: 80.0%

(E)-methyl 2-styrylbenzoate (38453-72-4) → phenanthrene-1-carboxylic acid methyl ester (25308-62-7)

Guidance literature:

With iodine; In diethyl ether; dichloromethane; at 20 ℃; for 3h; UV-irradiation;

DOI:10.1016/S0040-4039(02)00731-1

Reference yield: 22.0%

2-(2-vinylphenyl)furan + dimethyl acetylenedicarboxylate (762-42-5) → phenanthrene-1-carboxylic acid methyl ester (25308-62-7) + dimethyl 2,3-dihydroxy-1,2,3,10a-tetrahydrophenanthrene-1,10a-(1H)-dicarboxylate + dimethyl 2,3-dihydroxy-1,2,3,10a-tetrahydrophenanthrene-1,10a-(1H)-dicarboxylate + (Z)-dimethyl 2-(2-(furan-2-yl)styryl)-4,5-dihydroxy-2′-vinyl-2,3,4,5-tetrahydro-[1,1′-biphenyl]-2,3-dicarboxylate

Guidance literature:

In water; at 120 ℃; for 24h; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1021/acs.joc.6b00792

upstream raw materials:

diazomethane

(E)-methyl 2-styrylbenzoate

dimethyl acetylenedicarboxylate

ortho-bromobenzaldehyde

Downstream raw materials:

2-(Phenanthrene-1-carbonyl)-malonic acid diethyl ester

9,10-Dibromo-9,10-dihydro-phenanthrene-1-carboxylic acid

2-Bromo-1-phenanthren-1-yl-ethanone

9-Bromo-phenanthrene-1-carboxylic acid methyl ester

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