Benzen-d5-amine

Base Information

• Chemical Name: Benzen-d5-amine
• CAS No.: 4165-61-1
• Molecular Formula: C6H7N
• Molecular Weight: 98.0886
• Hs Code.: 2845901000
• European Community (EC) Number: 224-015-9
• DSSTox Substance ID: DTXSID10961875
• Nikkaji Number: J224.968E
• Wikidata: Q82943403
• Mol file: 4165-61-1.mol

Synonyms:Aniline-d5;4165-61-1;Benzen-d5-amine;Phenyl-d5-amine;2,3,4,5,6-pentadeuterioaniline;ANILINE D5;Aniline-2,3,4,5,6-d5;ANILINE(RING-D5)-D;EINECS 224-015-9;(2,3,4,5,6-2H5)Aniline;Aniline-2,3,4,5,6-d5, 98 atom % D;((2)H?)ANILINE;[2,3,4,5,6-2H5]aniline;Aniline #;(~2~H_5_)Aniline;C6H2D5N;Aniline-2'3'4'5'6-d5;DTXSID10961875;C6-H2-D5-N;STR08749;MFCD00044420;AKOS030242092;CS-T-48261;Aniline-2,3,4,5,6-d5, analytical standard;Aniline D5 2000 microg/mL in Methyl-tert-butyl ether

Chemical Property of Benzen-d5-amine

Chemical Property:

• Vapor Pressure: 0.7 mm Hg ( 25 °C)
• Melting Point: -6oC(lit.)
• Refractive Index: n20/D 1.5836(lit.)
• Boiling Point: 184 °C(lit.)
• Flash Point: 158 °F
• PSA: 26.02000
• Density: 1.076 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: 98.089232957
• Heavy Atom Count: 7
• Complexity: 46.1

Purity/Quality:

99% ^*data from raw suppliers

Aniline-d5 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,N
• Hazard Codes: T,N,Xn
• Statements: 20/21/22-40-48/23/24/25-50-63-43-36/37/38-23/24/25-45-67
• Safety Statements: 28-36/37-45-61-24/25-23-53-26-63-36/37/39-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Amines, Aromatic
• Canonical SMILES: C1=CC=C(C=C1)N
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])N)[2H])[2H]
• Uses: Deuterated aniline Aniline-d5 is intended for use as an internal standard for the quantification of Aniline by GC- or LC-mass spectrometry.

Technology Process of Benzen-d5-amine

There total 9 articles about Benzen-d5-amine 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: 98.3%

nitrobenzene-d5 (4165-60-0) → aniline-d5 (4165-61-1)

Guidance literature:

With palladium 10% on activated carbon; ammonium formate; In methanol; for 0.333333h; Inert atmosphere; Reflux;

DOI:10.1002/jlcr.1741

Reference yield: 66.0%

aniline (62-53-3) → aniline-d5 (4165-61-1)

Guidance literature:

aniline; With platinum on carbon; hydrogen; water-d2; at 80 ℃; for 24h;

With water; In diethyl ether;

DOI:10.1246/bcsj.81.278

Reference yield: 61.1%

bromobenzene-d5 (4165-57-5) → aniline-d5 (4165-61-1)

Guidance literature:

bromobenzene-d5; With copper(l) iodide; potassium carbonate; 4R-4-hydroxyproline; In dimethyl sulfoxide;

With ammonium hydroxide; In dimethyl sulfoxide; at 80 ℃;

upstream raw materials:

nitrobenzene-d5

aniline-d₇

aniline

benzene-d6

Downstream raw materials:

2,2'-diphenic acid monoanilide-d₅

Benzolsulfenanilid-2',3',4',5',6'-d⁽⁵⁾

aniline-d₇

C₁₃H₁₀⁽²⁾H₅NO

Refernces

• 1、 Werstiuk,Kadai. "". . p. 2169. Retrieved 1974.
• 2、 Feinstein,Fields. "". . p. 118. Retrieved 1972.
• 3、 Kumar, Amrendra,Tadigoppula, Narender. "Synthesis of Unprotected and Highly Substituted Indoles by the Ruthenium(II)-Catalyzed Reaction of Phenyl Isocyanates with Diaryl/Diheteroaryl Alkynes/Ethyl-3-phenyl Propiolates". supporting information. p. 8 - 12. Retrieved 2021/01/13.
• 4、 Wu, Gaorong,Fu, Xiaopan,Wang, Yangyang,Deng, Kezuan,Zhang, Lili,Ma, Tao,Ji, Yafei. "C-H borylation of diphenylamines through adamantane-1-carbonyl auxiliary by BBr3". supporting information. p. 7003 - 7007. Retrieved 2020/09/15.