(2H7)Aniline

Base Information

• Chemical Name: (2H7)Aniline
• CAS No.: 14545-23-4
• Molecular Formula: C6D7 N
• Molecular Weight: 100.073
• Hs Code.: 28459000
• European Community (EC) Number: 238-580-4
• DSSTox Substance ID: DTXSID40163042
• Nikkaji Number: J241.301I
• Wikidata: Q83031889
• Mol file: 14545-23-4.mol

Synonyms:Aniline-d7;14545-23-4;(2H7)Aniline;Benzen-2,3,4,5,6-d5-amine-d2;N,N,2,3,4,5,6-heptadeuterioaniline;EINECS 238-580-4;[2H7]aniline;((2)H?)ANILINE;benzenamine-d7;Aniline D7;(?H?)aniline;C6D7N;Aniline-d7, 98 atom % D;SCHEMBL12566401;C6-D7-N;DTXSID40163042;(Discontinued, see A662477)";STR08750;MFCD00084117;AKOS037655924;CS-T-48263;D97870;J-008114

Chemical Property of (2H7)Aniline

Chemical Property:

• Appearance/Colour: colourless to light yellow liquid
• Vapor Pressure: 0.733mmHg at 25°C
• Melting Point: -6 °C(lit.)
• Refractive Index: n20/D 1.5824(lit.)
• Boiling Point: 184 °C(lit.)
• Flash Point: 70 C (closed cup)
• PSA: 26.02000
• Density: 1.098 g/mL at 25 °C
• LogP: 1.85000
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 100.101786449
• Heavy Atom Count: 7
• Complexity: 46.1

Purity/Quality:

99% ^*data from raw suppliers

Aniline-d7 98 atom % D ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,N
• Hazard Codes: T,N
• Statements: 20/21/22-40-48/23/24/25-50-68-43-41-23/24/25
• Safety Statements: 28-36/37-45-61-36/37/39-26-63-46-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])N([2H])[2H])[2H])[2H]
• Uses: Aniline-d7 is used in the manufacture of dyes, medicinals, resins, varnishes, perfumes, as a vulcanizing rubber or even as a solvent. This is the deuterium labeled analog.

Technology Process of (2H7)Aniline

There total 5 articles about (2H7)Aniline 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: 90.0%

nitrobenzene-d5 (4165-60-0) → aniline-d7 (14545-23-4)

Guidance literature:

With deuterium; platinum(II) oxide; In deuteromethanol; under 75.006 Torr;

DOI:10.1002/(SICI)1099-1344(199812)41:12<1103::AID-JLCR157>3.0.CO;2-M

Reference yield: 78.0%

aniline (62-53-3) → aniline-d7 (14545-23-4)

Guidance literature:

With deuteriated sodium hydroxide; water-d2; at 400 - 410 ℃; for 12h; supercritical pressure;

DOI:10.1016/0040-4039(96)00615-6

Reference yield:

benzene-d6 (1076-43-3) → aniline-d7 (14545-23-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 87 percent / HNO₃; H₂SO₄ / 0.75 h / 60 °C

2: 73 percent / Sn; conc. HCl / 1 h / Heating

3: DCl / D₂O / Heating

With hydrogenchloride; tin; diclazuril; sulfuric acid; nitric acid; In water-d2; 1: Nitration / 2: Reduction / 3: isotope exchange;

DOI:10.1002/(SICI)1099-1344(199812)41:12<1103::AID-JLCR157>3.0.CO;2-M

upstream raw materials:

aniline

nitrobenzene-d5

aniline-d5

benzene-d6

Downstream raw materials:

C₂₀H₅⁽²⁾H₁₃N₂O₂

aniline-d5

phenyl isocyanate-D₅

sodium 3,5-dibromo-2,6-dideuterio-4-nitrosobenzenesulphonate

Refernces

• 1、 Boix, Carmen,Poliakoff, Martyn. "Efficient H-D exchange of aromatic compounds in near-critical D2O catalysed by a polymer-supported sulphonic acid". . p. 4433 - 4436. Retrieved 2007/10/03.
• 2、 Junk, Thomas,Catallo, W. James,Civils, L. Dana. "Synthesis of polydeuterated benzothiazoles via supercritical deuteration of anilines". . p. 625 - 630. Retrieved 2007/10/03.