7,12-Dimethylbenz[a]anthracene

Base Information

• Chemical Name: 7,12-Dimethylbenz[a]anthracene
• CAS No.: 57-97-6
• Deprecated CAS: 56-56-4
• Molecular Formula: C20H16
• Molecular Weight: 256.347
• Hs Code.: 29029090
• European Community (EC) Number: 200-359-5
• NSC Number: 408823
• UN Number: 3077
• UNII: F05B6S0395
• DSSTox Substance ID: DTXSID1020510
• Nikkaji Number: J1.919D
• Wikipedia: 7,12-Dimethylbenz(a)anthracene
• Wikidata: Q187487
• Metabolomics Workbench ID: 52742
• ChEMBL ID: CHEMBL329673
• Mol file: 57-97-6.mol

Synonyms:7,12 Dimethylbenzanthracene;7,12-dimethylbenz(a)anthracene;7,12-Dimethylbenzanthracene;9,10-Dimethyl-1,2-benzanthracene

Chemical Property of 7,12-Dimethylbenz[a]anthracene

Chemical Property:

• Appearance/Colour: Yellow powder
• Vapor Pressure: 1.97E-08mmHg at 25°C
• Melting Point: 122-123 °C(lit.)
• Refractive Index: n20/D 1.501(lit.)
• Boiling Point: 463.5 °C at 760 mmHg
• Flash Point: 227.3 °C
• PSA: 0.00000
• Density: 1.142 g/cm³
• LogP: 5.76300
• Storage Temp.: 2-8°C
• Solubility.: Do you have solubility information on this product that you woul
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 256.125200510
• Heavy Atom Count: 20
• Complexity: 346

Purity/Quality:

99% ^*data from raw suppliers

7,12-Dimethylbenz[a]anthracene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T;Xn
• Hazard Codes: C,T,N,Xn,F
• Statements: 45-22-67-65-50/53-38-11-39/23/24/25-23/24/25
• Safety Statements: 53-36/37-45-62-61-60

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Polycyclic Aromatic Hydrocarbons
• Canonical SMILES: CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C
• Uses: A highly potent carcinogen that is activated by microsomal enzymes to a diol epoxide metabolite that binds covalently to DNA in mammalian cells, leading ultimately to tumor induction 7,12-Dimethylbenz[a]anthracene was used:to study the effects of Cimicifuga racemosa (CR) extract on the growth of mammary tumor induced by 7,12-Dimethylbenz[a]anthracenein the study to compare the anti-carcinogenic properties of four red wine polyphenols as an initiator to cause skin cancer in CD-1 mouse modelto induce epithelial carcinogenicity in order to study the apoptotic, proliferating and p12doc-1 profiles of normal, hyperplastic, dysplastic and malignant oral epithelium in the cheek pouch of the Syrian hamsterto cause mammary tumors to examine the causes and prevention of triacylglycerol accumulation in rat liver due to tamoxifen

Technology Process of 7,12-Dimethylbenz[a]anthracene

There total 21 articles about 7,12-Dimethylbenz[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:

7,12-dihydro-7,12-dimethylbenzanthracene-7,12-diol (2518-00-5) → 7,12-dimethyl-1,2-benzanthracene (57-97-6)

Guidance literature:

With hydrogenchloride; acetic acid; tin(ll) chloride;

DOI:10.1021/ja01161a525

Reference yield:

benz[a]anthracene-7,12-dione (2498-66-0) → 7,12-dimethyl-1,2-benzanthracene (57-97-6)

Guidance literature:

Multi-step reaction with 2 steps

1: benzene; diethyl ether / Ambient temperature

2: 2TiCl₂*LiAlH₄ / tetrahydrofuran / 3 h / Heating

With 2TiCl₂*LiAlH₄; In tetrahydrofuran; diethyl ether; benzene;

DOI:10.1021/jo00375a056

Reference yield:

7-iodomethyl-12-methylbenz[a]anthracene (27018-50-4) → 7,12-dimethyl-1,2-benzanthracene (57-97-6)

Guidance literature:

With 1,4-dioxane; hydrogenchloride; tin(ll) chloride;

DOI:10.1021/ja01868a055

upstream raw materials:

7,12-dihydro-7,12-dimethylbenzanthracene-7,12-diol

benz[a]anthracene-7,12-dione

methylmagnesium bromide

7,12-dimethyl-7,12-dihydro-benz[a]anthracene

Downstream raw materials:

2-<1.4-Dimethyl-3-hydroxymethyl-naphthyl-(2)>-benzoesaeure

1,4-Dimethyl-2-phenylnaphthalen-3,2'-dicarboxaldehyd

12-Bromomethyl-7-methyl-benzo[a]anthracene

7,12-Dihydroxy-7,12-dimethyl-7,12-dihydrobenzanthracen

Refernces

• 1、 Lopp, A. Kh.,Gubergrits, M. Ya.. "PHOTOCHEMICAL AND THERMAL DECOMPOSITION OF 7,12-EPIDIOXY-7,12-DIHYDRO-7,12-DIMETHYLBENZANTHRACENE". . p. 196 - 200. Retrieved 2007/10/02.