Nitromethane-13C

Base Information

• Chemical Name: Nitromethane-13C
• CAS No.: 32480-00-5
• Molecular Formula: CH3 N O2
• Molecular Weight: 62.05
• European Community (EC) Number: 693-165-9
• DSSTox Substance ID: DTXSID60452405
• Nikkaji Number: J1.196.562H
• Wikidata: Q82273026
• Mol file: 32480-00-5.mol

Synonyms:Nitromethane-13C;32480-00-5;nitro(113C)methane;DTXSID60452405;AKOS015913373;Nitromethane-13C, 99 atom % 13C

Chemical Property of Nitromethane-13C

Chemical Property:

• Melting Point: -29 °C(lit.)
• Boiling Point: 101 °C(lit.)
• Flash Point: 95 °F
• PSA: 45.82000
• Density: 1.145 g/mL at 25 °C
• LogP: 0.41610
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 62.019733174
• Heavy Atom Count: 4
• Complexity: 27.5

Purity/Quality:

98% ^*data from raw suppliers

Nitromethane-13C ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 5-10-22
• Safety Statements: 41

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C[N+](=O)[O-]
• Isomeric SMILES: [13CH3][N+](=O)[O-]

Technology Process of Nitromethane-13C

There total 2 articles about Nitromethane-13C 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: 40.0%

[13C]methyl iodide (4227-95-6) → 13C-nitromethane (32480-00-5)

Guidance literature:

With silver(I) nitrite;

DOI:10.1016/S0040-4039(99)01783-9

Reference yield:

→ 13C-nitromethane (32480-00-5)

Guidance literature:

Reference yield: 65.0%

13C-nitromethane (32480-00-5) + 7-chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine (59467-62-8) → 7-chloro-1,3-dihydro-5-(2-fluorophenyl)-2-nitro[13C]methylene-2H-1,4-benzodiazepine

Guidance literature:

With potassium tert-butylate; In N,N-dimethyl-formamide; at 20 ℃; for 3h;

upstream raw materials:

[13C]methyl iodide

Downstream raw materials:

C₂₄⁽¹³⁾C₂H₂₉N₃O₁₁S₂