4-Methylbenz[a]anthracene

Base Information

• Chemical Name: 4-Methylbenz[a]anthracene
• CAS No.: 316-49-4
• Molecular Formula: C₁₉H₁₄
• Molecular Weight: 242.32
• Hs Code.: 2902909090
• European Community (EC) Number: 660-713-3
• DSSTox Substance ID: DTXSID901031279
• Nikkaji Number: J35.564J
• Mol file: 316-49-4.mol

Synonyms:4-methylbenz(a)anthracene

Chemical Property of 4-Methylbenz[a]anthracene

Chemical Property:

• Vapor Pressure: 7.61E-08mmHg at 25°C
• Melting Point: 198°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: 6.3
• 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:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C=CC3=CC4=CC=CC=C4C=C3C2=CC=C1
• Uses: 4-Methylbenz[a]anthracene is a monomethylated polycyclic aromatic hydrocarbon with carcinogenic activity.

Technology Process of 4-Methylbenz[a]anthracene

There total 26 articles about 4-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:

4-Methyl-1,2-dihydro-benzo[a]anthracene → 4-methylbenz[a]anthracene (316-49-4)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In benzene; for 3h; Yield given; Heating;

DOI:10.1021/ja00010a036

Reference yield:

3,4-dihydroxy-benzanthracen-1<2H>-one (38393-90-7) → 4-methylbenz[a]anthracene (316-49-4)

Guidance literature:

Multi-step reaction with 3 steps

1: diethyl ether / 0 °C

2: p-toluenesulfonic acid / benzene / 0.25 h / 50 °C

3: 2,3-dichloro-5,6-dicyano-1,4-benzoquinone / benzene / 3 h / Heating

With toluene-4-sulfonic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In diethyl ether; benzene;

DOI:10.1021/ja00010a036

Reference yield:

4-methyl-1,2,3,4-tetrahydro-benz[a]anthracen-4-ol (94849-74-8) → 4-methylbenz[a]anthracene (316-49-4)

Guidance literature:

Multi-step reaction with 2 steps

1: p-toluenesulfonic acid / benzene / 0.25 h / 50 °C

2: 2,3-dichloro-5,6-dicyano-1,4-benzoquinone / benzene / 3 h / Heating

With toluene-4-sulfonic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In benzene;

DOI:10.1021/ja00010a036

upstream raw materials:

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

3,4-dihydroxy-benzanthracen-1<2H>-one

methyllithium

2'-methyl-3,4,5,6,7,8-hexahydro-1H-spiro[anthracene-2,1'-cyclopentane]

Downstream raw materials:

4,7-Dimethyl-benzanthracen

Refernces