Benzoyl chloride-d5

Base Information

• Chemical Name: Benzoyl chloride-d5
• CAS No.: 43019-90-5
• Molecular Formula: C7ClD5O
• Molecular Weight: 145.529
• Hs Code.: 29163200
• European Community (EC) Number: 686-149-8
• DSSTox Substance ID: DTXSID60369261
• Wikidata: Q82156313
• Mol file: 43019-90-5.mol

Synonyms:Benzoyl chloride-d5;43019-90-5;benzoyl-d5 chloride;2,3,4,5,6-pentadeuteriobenzoyl chloride;Benzoyl D5 Chloride;Pentadeuterobenzoyl chloride;(?H?)benzoyl chloride;SCHEMBL1287510;DTXSID60369261;Benzoyl chloride-d5, 99 atom % D;AKOS015889172;CS-T-48738;D98692

Chemical Property of Benzoyl chloride-d5

Chemical Property:

• Vapor Pressure: 0.383mmHg at 25°C
• Melting Point: -1 °C(lit.)
• Refractive Index: n20/D 1.552(lit.)
• Boiling Point: 198 °C(lit.)
• Flash Point: 156 °F
• PSA: 17.07000
• Density: 1.254 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: 145.0342762
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

98%min ^*data from raw suppliers

Benzoyl-d5 Chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 1955377
• Hazard Codes: C
• Statements: 34-43-20/21/22
• Safety Statements: 26-45-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)Cl
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)Cl)[2H])[2H]
• Uses: (Benzoyl-d5 Chloride) Labelled Benzoyl Chloride. Used in the manufacturing of dye intermediates.

Technology Process of Benzoyl chloride-d5

There total 6 articles about Benzoyl chloride-d5 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: 92.0%

benzoic acid-2,3,4,5,6-d5 (1079-02-3) → benzoyl chloride-d5 (43019-90-5)

Guidance literature:

With thionyl chloride; sodium chloride; Heating;

DOI:10.1002/(SICI)1099-1344(19991230)42:13<1265::AID-JLCR283>3.0.CO;2-Y

Reference yield:

bromobenzene-d5 (4165-57-5) → benzoyl chloride-d5 (43019-90-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: n-butyllithium / tetrahydrofuran; hexane / 0.67 h / -78 °C

1.2: -78 - 20 °C

1.3: 20 °C

2.1: thionyl chloride / N,N-dimethyl-formamide / 1 h / 80 °C / Inert atmosphere

With n-butyllithium; thionyl chloride; In tetrahydrofuran; hexane; N,N-dimethyl-formamide;

DOI:10.1002/anie.201101943

Reference yield:

(2)H8-toluene (2037-26-5) → benzoyl chloride-d5 (43019-90-5)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium permanganate; sodium carbonate / water / 8 h / Reflux

2: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / 20 °C / Inert atmosphere

With potassium permanganate; oxalyl dichloride; sodium carbonate; N,N-dimethyl-formamide; In dichloromethane; water;

DOI:10.1039/c2ob26668g

upstream raw materials:

benzoic acid-2,3,4,5,6-d5

oxalyl dichloride

benzene-d6

bromobenzene-d5

Downstream raw materials:

4-Methoxy-5-hydroxy-trans-2,trans-4-pentadienalhexadeutero-benzoat

4-Methyl-5-hydroxy-trans-2,trans-4-pentadienalhexadeutero-benzoat

Ethyl-Thiobenzoat-d10

2-Brom-5-hydroxy-trans-2,trans-4-pentadienalhexadeuterobenzoat