6H-benzo[cd]pyren-6-one

Base Information

• Chemical Name: 6H-benzo[cd]pyren-6-one
• CAS No.: 3074-00-8
• Molecular Formula: C19H10 O
• Molecular Weight: 254.288
• Hs Code.: 2914399090
• NSC Number: 74892
• UNII: M9WAZ0827H
• DSSTox Substance ID: DTXSID60184759
• Nikkaji Number: J213.063G
• Wikipedia: Naphthanthrone
• Wikidata: Q15425801
• Mol file: 3074-00-8.mol

Synonyms:6H-benzo[cd]pyren-6-one;3074-00-8;6H-BENZO(CD)PYREN-6-ONE;CCRIS 3172;NSC 74892;UNII-M9WAZ0827H;M9WAZ0827H;NSC-74892;pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),9,11(16),12,14-nonaen-19-one;NSC74892;Benzo[cd]pyren-6-one;NCIOpen2_003980;C19H10O;DTXSID60184759;C19-H10-O;BENZO (c,d) PYREN-6-ONE (purity);LS-40117;FT-0634639;J-018092;Q15425801;6H-Benzo[cd]pyren-6-one, BCR(R) certified Reference Material

Chemical Property of 6H-benzo[cd]pyren-6-one

Chemical Property:

• Vapor Pressure: 1.69E-10mmHg at 25°C
• Melting Point: 249-250℃
• Boiling Point: 509.5°Cat760mmHg
• Flash Point: 230.6°C
• PSA: 17.07000
• Density: 1.397g/cm³
• LogP: 4.69060
• Storage Temp.: 2-8°C
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 254.073164938
• Heavy Atom Count: 20
• Complexity: 392

Purity/Quality:

99% ^*data from raw suppliers

6H-Benzo[cd]pyren-6-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C3C(=C1)C(=O)C4=CC=CC5=C4C3=C(C=C2)C=C5
• Uses: 6H-Benzo[cd]pyren-6-one is a polycyclic aromatic hydrocarbon ketone that has fluorescent properties and is a common air contaminant. It is also a potentially carcinogenic and polar constituent of carbon black.

Technology Process of 6H-benzo[cd]pyren-6-one

There total 2 articles about 6H-benzo[cd]pyren-6-one 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: 30.0%

3-(1-pyrenyl)propionic acid (61098-93-9) → pyrene (129-00-0) + 6H-benzopyrene (191-33-3) + 5-oxo-5H-benzo[cd]pyrene (4558-16-1) + naphthanthrone (3074-00-8) + 6H-benzo[cd]pyren-6-ol + 4,5-dihydro-3H-benzo[cd]pyrene (7130-15-6) + 8,9-dihydro-7H-cyclopentapyrene (82979-72-4)

Guidance literature:

With polyphosphoric acid; at 80 ℃; for 24h; Inert atmosphere;

DOI:10.1002/chem.201404877

Reference yield:

3,4-dihydro-5H-benzo[cd]pyren-5-one (4643-68-9) → pyrene (129-00-0) + 6H-benzopyrene (191-33-3) + 5-oxo-5H-benzo[cd]pyrene (4558-16-1) + naphthanthrone (3074-00-8) + 6H-benzo[cd]pyren-6-ol + 4,5-dihydro-3H-benzo[cd]pyrene (7130-15-6)

Guidance literature:

With polyphosphoric acid; at 80 ℃; Inert atmosphere;

DOI:10.1002/chem.201404877

Reference yield: 85.0%

1-bromo-3-chlorobenzene (108-37-2) + naphthanthrone (3074-00-8) → C25H15ClO

Guidance literature:

1-bromo-3-chlorobenzene; With n-butyllithium; In tetrahydrofuran; at -78 ℃;

naphthanthrone; In tetrahydrofuran; at -78 ℃; for 4h;

upstream raw materials:

3-(1-pyrenyl)propionic acid

3,4-dihydro-5H-benzo[cd]pyren-5-one

Downstream raw materials:

Circobiphenyl

pyrene

cyclopenta[c,d]pyrene

benzo[ghi]fluoranthene

Refernces