Benzoyl chloride-alpha-13C

Base Information

• Chemical Name: Benzoyl chloride-alpha-13C
• CAS No.: 52947-05-4
• Molecular Formula: C7H5ClO
• Molecular Weight: 141.558
• European Community (EC) Number: 687-195-1
• DSSTox Substance ID: DTXSID40455297
• Nikkaji Number: J1.224.810E
• Wikidata: Q82277238
• Mol file: 52947-05-4.mol

Synonyms:Benzoyl chloride-alpha-13C;52947-05-4;Benzoyl chloride-(carbonyl-13C);Benzoyl-1'-13C Chloride;Benzoyl chloride- alpha -13C;SCHEMBL1331834;DTXSID40455297;Benzoyl chloride-alpha-13C, 99 atom % 13C

Chemical Property of Benzoyl chloride-alpha-13C

Chemical Property:

• Melting Point: −1 °C(lit.)
• Refractive Index: n20/D 1.553(lit.)
• Boiling Point: 198 °C(lit.)
• Flash Point: 156 °F
• PSA: 17.07000
• Density: 1.219 g/mL at 25 °C
• LogP: 2.06560
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 141.0062473
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

98%Min ^*data from raw suppliers

Benzoyl-1''-13CChloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)Cl
• Isomeric SMILES: C1=CC=C(C=C1)[13C](=O)Cl

Technology Process of Benzoyl chloride-alpha-13C

There total 5 articles about Benzoyl chloride-alpha-13C 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:

[13C]Carbon monoxide (1641-69-6) + benzoyl chloride (98-88-4) → [α-13C]benzoyl chloride (52947-05-4)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tris-(o-tolyl)phosphine; In toluene; at 75 ℃; for 18h; Sealed tube;

DOI:10.1021/jacs.8b09808

Reference yield:

sodium [13C-carboxy]benzoate → [α-13C]benzoyl chloride (52947-05-4)

Guidance literature:

With trichlorophosphate;

DOI:10.1021/jo00335a025

Reference yield:

[α-13C]-benzyl alcohol (54522-91-7) → [α-13C]benzoyl chloride (52947-05-4)

Guidance literature:

With dichlorotriphenyl-λ⁴-phosphane; In dichloromethane; for 24h; Ambient temperature;

DOI:10.1039/a803733g

upstream raw materials:

[α-13C]-benzyl alcohol

[13C]Carbon monoxide

benzoyl chloride

bromobenzene

Downstream raw materials:

C₂₀⁽¹³⁾CH₁₇NO₃

C₁₉⁽¹³⁾CH₁₄ClNO₃

C₁₉⁽¹³⁾CH₁₄N₂O₅

benzyl <(13)C-carboxy,(18)O-ether>benzoate

Refernces

• 1、 Gauthier, Donald R.,Rivera, Nelo R.,Yang, Haifeng,Schultz, Danielle M.,Shultz, C. Scott. "Palladium-Catalyzed Carbon Isotope Exchange on Aliphatic and Benzoic Acid Chlorides". supporting information. p. 15596 - 15600. Retrieved 2018/11/23.
• 2、 Katritzky, Alan R.,Voronkov, Michael V.,Toader, Dorin. "Mechanistic studies of fluoride-promoted silicon elimination in β-benzotriazolyl-β-aryl-γ-ketosilanes". . p. 2515 - 2518. Retrieved 2007/10/03.