dichloro(113C)methanone

Base Information

• Chemical Name: dichloro(113C)methanone
• CAS No.: 53120-07-3
• Molecular Formula: CCl₂O
• Molecular Weight: 99.9054
• European Community (EC) Number: 687-196-7
• DSSTox Substance ID: DTXSID30481025
• Wikidata: Q82316219
• Mol file: 53120-07-3.mol

Synonyms:53120-07-3;dichloro(113C)methanone;DTXSID30481025;Phosgene-13C, 99 atom % 13C

Chemical Property of dichloro(113C)methanone

Chemical Property:

• Flash Point: 4 °C
• PSA: 17.07000
• Density: 1.523g/cm³
• LogP: 1.58400
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 98.9359748
• Heavy Atom Count: 4
• Complexity: 29

Purity/Quality:

99% ^*data from raw suppliers

Phosgene-13C solution ~1M in benzene, 99 atom % ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,T+
• Hazard Codes: F,T+,T
• Statements: 11-26-34-48/20-63-65-67-48/23/24/25-36/38-46-45
• Safety Statements: 26-28-45-62-53-36/37/39-36/37-16-9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(=O)(Cl)Cl
• Isomeric SMILES: [13C](=O)(Cl)Cl
• Uses: Phosgene-13C is a labelled form of phosgene, and a useful labelled building block, such as in its use in the synthesis of isotope-labeled metabolites of asenapine.

Technology Process of dichloro(113C)methanone

There total 2 articles about dichloro(113C)methanone 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:

[(13)C]carbon tetrachloride (32488-50-9) → carbon dioxide (124-38-9,18923-20-1) + <13C>-phosgene (53120-07-3) + 1,2-(13)C2-tetrachloroethylene (287399-46-6)

Guidance literature:

With water; at -170.15 ℃; Product distribution; electron beam irradiation;

DOI:10.1039/b204016f

Reference yield:

[13C]Carbon monoxide (1641-69-6) → <13C>-phosgene (53120-07-3)

Guidance literature:

With Cl₂; In not given; Irradiation (UV/VIS);

DOI:10.1016/0022-2852(89)90162-8

Reference yield:

1-bromo-3,5-di-tert-butylbenzene (22385-77-9) + <13C>-phosgene (53120-07-3) → <α-13C>tris(3,5-di-tert-butylphenyl)methanol (116186-39-1)

Guidance literature:

With lithium; Yield given. Multistep reaction; 1.) ether, 24 h, 2.) ether/benzene, room temperature, 30 min;

DOI:10.1021/ja00228a010

upstream raw materials:

[⁽¹³⁾C]carbon tetrachloride

[13C]Carbon monoxide

Downstream raw materials:

<α-¹³C>tris(3,5-di-tert-butylphenyl)methanol

<α-¹³C>tris(2,6-di-tert-butyl-4-biphenylyl)methanol

1,1-carbonyl diimidazole-[13C]