1,4-Phenylenediamine-d4

Base Information

• Chemical Name: 1,4-Phenylenediamine-d4
• CAS No.: 119516-83-5
• Molecular Formula: C6D4(NH2)2
• Molecular Weight: 112.111
• European Community (EC) Number: 686-054-1
• DSSTox Substance ID: DTXSID70583890
• Wikidata: Q82475502
• Mol file: 119516-83-5.mol

Synonyms:1,4-Phenylenediamine-d4;119516-83-5;1,4-Benzene-d4-diamine;1,4-Phenylenediamine-2,3,5,6-d4;2,3,5,6-tetradeuteriobenzene-1,4-diamine;(~2~H_4_)Benzene-1,4-diamine;(?H?)benzene-1,4-diamine;DTXSID70583890;AKOS015894803;D99706;1,4-Phenylenediamine-2,3,5,6-d4, 98 atom % D;J-004145

Chemical Property of 1,4-Phenylenediamine-d4

Chemical Property:

• Vapor Pressure: 0.00817mmHg at 25°C
• Melting Point: 143-145°C
• Boiling Point: 267.4oC at 760 mmHg
• Flash Point: 135.9oC
• PSA: 52.04000
• Density: 1.193g/cm3
• LogP: 2.01340
• Storage Temp.: Refrigerator, Under Inert Atmosphere
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.093855247
• Heavy Atom Count: 8
• Complexity: 54.9

Purity/Quality:

99% ^*data from raw suppliers

1,4-Phenylenediamine-d4 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T,N
• Statements: 23/24/25-36-43-50/53
• Safety Statements: 28-36/37-45-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N)N
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1N)[2H])[2H])N)[2H]
• Uses: 1,4-Phenylenediamine (P319845). A hair dye component, paraphenylenediamine, as a contact allergen for treatment of inflammatory diseases.

Technology Process of 1,4-Phenylenediamine-d4

There total 3 articles about 1,4-Phenylenediamine-d4 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: 100.0%

benzene-1,4-diamine hydrochloride (624-18-0,55972-71-9) → 2,3,5,6-tetradeutero-1,4-phenylenediamine (119516-83-5,153200-72-7)

Guidance literature:

benzene-1,4-diamine hydrochloride; With water-d2;

With sodium hydroxide; In water;

DOI:10.1039/c0ob00084a

Reference yield: 99.0%

1,4-phenylenediamine (106-50-3) → 2,3,5,6-tetradeutero-1,4-phenylenediamine (119516-83-5,153200-72-7)

Guidance literature:

With hydrogen; water-d2; at 120 ℃; for 24h; under 15001.5 Torr; regioselective reaction; Autoclave;

DOI:10.1038/s41557-021-00846-4

Reference yield:

→ 2,3,5,6-tetradeutero-1,4-phenylenediamine (119516-83-5,153200-72-7)

Guidance literature:

Perdeuterio-p-phenylendiamin,wss.Acetonitril;

upstream raw materials:

benzene-1,4-diamine hydrochloride

1,4-phenylenediamine

Downstream raw materials:

C₁₂H₁₂⁽²⁾H₄N₂O₄

C₂₁H₁₈⁽²⁾H₃N₃O₆

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