3-Methylbenz[a]anthracene

Base Information

• Chemical Name: 3-Methylbenz[a]anthracene
• CAS No.: 2498-75-1
• Molecular Formula: C₁₉H₁₄
• Molecular Weight: 242.32
• European Community (EC) Number: 660-711-2
• NSC Number: 409462
• DSSTox Substance ID: DTXSID30179697
• Nikkaji Number: J103.039F
• Wikidata: Q83050225
• Mol file: 2498-75-1.mol

Synonyms:3-Methylbenz[a]anthracene;2498-75-1;3-Methylbenz(a)anthracene;Benz[a]anthracene, 3-methyl-;3-Methylbenzo[a]anthracene;NSC 409462;CCRIS 1883;3-METHYLTETRAPHENE;BENZ(a)ANTHRACENE, 3-METHYL-;BRN 1954998;Benz[a]anthracene,3-methyl-;NSC409462;3-Methyl-1,2-benzanthracen;3-Methylbenzo[a]anthracene #;3'-Methyl-1,2-benzanthracene;DTXSID30179697;Cc1ccc2c(c1)ccc3cc4ccccc4cc23;AKOS024340895;NSC-409462;LS-27869;FT-0671517;J-015762

Chemical Property of 3-Methylbenz[a]anthracene

Chemical Property:

• Vapor Pressure: 7.61E-08mmHg at 25°C
• Melting Point: 156.5°C
• Refractive Index: 1.7480 (estimate)
• Boiling Point: 449.4°Cat760mmHg
• Flash Point: 217.8°C
• PSA: 0.00000
• Density: 1.164g/cm³
• LogP: 5.45460
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 242.109550447
• Heavy Atom Count: 19
• Complexity: 320

Purity/Quality:

99% ^*data from raw suppliers

3-Methylbenz[a]anthracene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)C3=CC4=CC=CC=C4C=C3C=C2
• Uses: 3-Methylbenz[a]anthracene is a monomethylated polycyclic aromatic hydrocarbon with carcinogenic activity.

Technology Process of 3-Methylbenz[a]anthracene

There total 12 articles about 3-Methylbenz[a]anthracene 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:

3-methyl-5,6,6a,7,12,12a-hexahydro-benz[a]anthracene-5,7-diol (855247-35-7) → 3-methylbenz[a]anthracene (2498-75-1)

Guidance literature:

With iodine; at 200 ℃; anschliessend mit Schwefel auf 230-250grad erhitzen;

DOI:10.1021/ja01157a072

Reference yield:

(4-methyl-stilben-α-yl)-succinic acid → 3-methylbenz[a]anthracene (2498-75-1)

Guidance literature:

Multi-step reaction with 4 steps

1: Raney nickel; aqueous NaOH

2: liquid HF

3: LiAlH₄; diethyl ether

4: iodine / 200 °C / anschliessend mit Schwefel auf 230-250grad erhitzen

With sodium hydroxide; lithium aluminium tetrahydride; diethyl ether; hydrogen fluoride; iodine; nickel;

DOI:10.1021/ja01157a072

Reference yield:

2-phenyl-1-p-tolyl-ethanone (2001-28-7) → 3-methylbenz[a]anthracene (2498-75-1)

Guidance literature:

Multi-step reaction with 5 steps

1: potassium tert-butylate

2: Raney nickel; aqueous NaOH

3: liquid HF

4: LiAlH₄; diethyl ether

5: iodine / 200 °C / anschliessend mit Schwefel auf 230-250grad erhitzen

With sodium hydroxide; lithium aluminium tetrahydride; diethyl ether; hydrogen fluoride; potassium tert-butylate; iodine; nickel;

DOI:10.1021/ja01157a072

upstream raw materials:

1-benzoyl-2,6-dimethylnaphthalene

3-methyl-5,6,6a,7,12,12a-hexahydro-benz[a]anthracene-5,7-diol

4-chloro-3-methyl-benz[a]anthracene-7,12-dione

2,3-dicyano-5,6-dichloro-p-benzoquinone

Refernces

• 1、 Bowie,Johnson. "". . p. 1449. Retrieved 1967.