ANISOLE-D8

Base Information

• Chemical Name: ANISOLE-D8
• CAS No.: 54887-54-6
• Molecular Formula: C7D8 O
• Molecular Weight: 116.076
• European Community (EC) Number: 689-505-0
• DSSTox Substance ID: DTXSID80480548
• Nikkaji Number: J2.335.317B
• Wikidata: Q82315389
• Mol file: 54887-54-6.mol

Synonyms:Benzene-d5,methoxy-d3- (9CI); Anisole-d8; Perdeuteroanisole

Chemical Property of ANISOLE-D8

Chemical Property:

• Melting Point: −37 °C(lit.)
• Refractive Index: n20/D 1.5145(lit.)
• Boiling Point: 154 °C(lit.)
• Flash Point: 125 °F
• PSA: 9.23000
• Density: 1.068 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: 116.107728842
• Heavy Atom Count: 8
• Complexity: 55.4

Purity/Quality:

99% ^*data from raw suppliers

Anisole-d8 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of ANISOLE-D8

There total 1 articles about ANISOLE-D8 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:

methoxybenzene (100-66-3) → anisole-d8 (54887-54-6)

Guidance literature:

With benzene-d6; C₃₁H₅₂FeN₄P₂; at 80 ℃; for 3h; Inert atmosphere; Glovebox;

DOI:10.1021/jacs.0c07689

Reference yield: 79.0%

anisole-d8 (54887-54-6) → 4-bromoanisole-d7 (653588-30-8)

Guidance literature:

With ammonium cerium(IV) nitrate; lithium bromide; In acetonitrile; at 20 ℃; for 1h;

DOI:10.1021/ja037425g

Reference yield:

anisole-d8 (54887-54-6) + methoxybenzene (100-66-3) → d7-2-methoxyphenol (1065473-05-3,7329-52-4) + C7H(2)H7O2 (1146955-90-9,159839-23-3) + 4-methoxy-phenol (150-76-5) + 2-methoxy-phenol (90-05-1)

Guidance literature:

With water; oxygen; titanium(IV) oxide; at 25 ℃; for 2h; Reagent/catalyst; Mechanism; Catalytic behavior; Irradiation;

DOI:10.1002/asia.201700658

upstream raw materials:

methoxybenzene

Downstream raw materials:

4-bromoanisole-d7

1-chloro-4-methoxybenzene-d₇

1-chloro-2-methoxybenzene-d₇

d7-2-methoxyphenol