Methoxy(benzene-d5)

Base Information

• Chemical Name: Methoxy(benzene-d5)
• CAS No.: 50629-14-6
• Molecular Formula: C6D5OCH3
• Molecular Weight: 113.1
• European Community (EC) Number: 694-146-8
• DSSTox Substance ID: DTXSID20480547
• Nikkaji Number: J2.221.113G
• Wikidata: Q82315387
• Mol file: 50629-14-6.mol

Synonyms:Methoxy(benzene-d5);50629-14-6;Anisole-2,3,4,5,6-d5;1,2,3,4,5-pentadeuterio-6-methoxybenzene;SCHEMBL1330489;DTXSID20480547;Anisole-2,3,4,5,6-d5, 98 atom % D;D99184

Chemical Property of Methoxy(benzene-d5)

Chemical Property:

• Melting Point: -37°C (lit.)
• Boiling Point: 154°C(lit.)
• PSA: 9.23000
• Density: 1.040 g/mL at 25 °C
• LogP: 1.69520
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 113.088898604
• Heavy Atom Count: 8
• Complexity: 55.4

Purity/Quality:

97% ^*data from raw suppliers

Anisole-2,3,4,5,6-d5 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=CC=C1
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])OC)[2H])[2H]

Technology Process of Methoxy(benzene-d5)

There total 10 articles about Methoxy(benzene-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: 94.0%

phenol-d6 (13127-88-3,80441-87-8) + methyl iodide (74-88-4) → 2,3,4,5,6-pentadeuterio-1-methoxybenzene (50629-14-6)

Guidance literature:

phenol-d6; With sodium hydride; In tetrahydrofuran; at 0 ℃; for 0.166667h;

methyl iodide; In tetrahydrofuran; for 19h; Heating;

DOI:10.1002/1099-1344(200008)43:9<917::AID-JLCR377>3.0.CO;2-5

Reference yield: 92.0%

benzene-d6 (1076-43-3) + methyl iodide (74-88-4) → 2,3,4,5,6-pentadeuterio-1-methoxybenzene (50629-14-6)

Guidance literature:

benzene-d6; With sodium hydride; In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

methyl iodide; In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

DOI:10.1021/ol0357604

Reference yield:

phenol-d5 (4165-62-2) + methyl iodide (74-88-4) → 2,3,4,5,6-pentadeuterio-1-methoxybenzene (50629-14-6)

Guidance literature:

phenol-d5; With sodium hydride; In tetrahydrofuran; at 0 ℃; for 0.166667h;

methyl iodide; In tetrahydrofuran; at 20 ℃; for 19h; Heating / reflux;

upstream raw materials:

methoxybenzene

2,4,6-trichloroanisole

phenol-d6

methyl iodide

Downstream raw materials:

4-bromo-<2,3,5,6-2H4>anisole

2,4,6,7-tetradeutero-p-anisaldehyde

C₁₃H₈⁽²⁾H₇NO₅

Z-3-(4-acetoxy-2,3,5,6-2H₄-phenyl)-3-2H-2-acetylamino acrylic acid