Aniline-13C6

Base Information

• Chemical Name: Aniline-13C6
• CAS No.: 100849-37-4
• Molecular Formula: C6H7 N
• Molecular Weight: 99.0623
• European Community (EC) Number: 686-042-6
• DSSTox Substance ID: DTXSID80461130
• Nikkaji Number: J2.016.923K
• Mol file: 100849-37-4.mol

Synonyms:Aniline-13C6;100849-37-4;Benzenamine-1,2,3,4,5,6-13C6;(1,2,3,4,5,6-13C6)cyclohexatrienamine;Aniline(13c6);DTXSID80461130;Aniline-13C6, 99 atom % 13C;AT35614;J-000234

Chemical Property of Aniline-13C6

Chemical Property:

• Melting Point: −6 °C(lit.)
• Refractive Index: n20/D 1.586(lit.)
• Boiling Point: 184 °C(lit.)
• Flash Point: 158 °F
• PSA: 26.02000
• Density: 1.087 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: 99.07797824
• Heavy Atom Count: 7
• Complexity: 46.1

Purity/Quality:

99% ^*data from raw suppliers

Aniline-13C6 ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N
• Isomeric SMILES: [13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)N

Technology Process of Aniline-13C6

There total 3 articles about Aniline-13C6 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: 88.0%

<(13)C6> nitrobenzene (89059-37-0) → [13C6]aniline (100849-37-4)

Guidance literature:

With methanol; sodium tetrahydroborate; palladium on activated charcoal; at 0 - 5 ℃; for 0.25h;

Reference yield: 53.0%

bromobenzene-1,2,3,4,5,6-13C6 (112630-77-0,287399-23-9) → [13C6]aniline (100849-37-4)

Guidance literature:

With iron(III) chloride; iron(III) oxide; ammonia; In water; at 70 ℃; for 24h; Temperature;

Reference yield:

benzene-(13)C6 (32488-44-1) → [13C6]aniline (100849-37-4)

Guidance literature:

Multi-step reaction with 2 steps

1: nitric acid; sulfuric acid / 0.83 h / 40 - 70 °C

2: sodium tetrahydroborate; palladium on activated charcoal; methanol / 0.25 h / 0 - 5 °C

With methanol; sodium tetrahydroborate; sulfuric acid; palladium on activated charcoal; nitric acid;

upstream raw materials:

<(13)C6> nitrobenzene

bromobenzene-1,2,3,4,5,6-¹³C₆

benzene-⁽¹³⁾C₆

Downstream raw materials:

N-Boc-aniline-[phenyl-13C₆]

4-nitro[¹³C₆]aniline

13C₆-iodoacetanilide

2,4-dichloroaniline-¹³C₆