Acetonitrile-d3 - ≥99.8 atom% D , CAS No.2206-26-0

CAS: 2206-26-0 Cat. No.: A100968 분자식: CD₃CN 분자량: 44.07 Beilstein Registry Number: 1740230 EC 번호: 218-616-5

GRADE & PURITY ≥99.8 atom% D

Synonyms

EINECS 218-616-5 | D88498 | Acetonitrile-d3, 99.8 atom % D | 2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium iodide | Acetonitrile-d3, '100%', 99.96 atom % D | J-506713 | Acetonitrile-d3, >=99.8 atom % D | AKOS015904206 | Acetonitrile-d3, 99.8 atom % D, co

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

개요

Product Introduction

Acetonitrile-d3 (Trideuteroacetonitrile, CD3CN) is a deuterated NMR (Nuclear Magnetic Resonance) solvent. Molecular rotational friction coefficient and magnetic relaxation times (T1) for 14N and 2D of CD3CN have been determined. It participates as solvent during the synthesis of 2-phenylindole. It serves as solvent for 1H NMR (Proton Nuclear Magnetic Resonance) and 13C NMR (Carbon-13 Nuclear Magnetic Resonance) spectral studies.

Application

Acetonitrile-d3 has been used as a deuterated solvent for the dissolution of internal standard and sample in qNMR (Quantitative Nuclear Magnetic Resonance) quantification experiments. It has also been used as the deuterated solvent in the synthesis of N-methyl indolylfulgimide, which is studied using UV-pump-IR-probe spectroscopy.

Specifications

동의어

EINECS 218-616-5 | D88498 | Acetonitrile-d3, 99.8 atom % D | 2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium iodide | Acetonitrile-d3, '100%', 99.96 atom % D | J-506713 | Acetonitrile-d3, >=99.8 atom % D | AKOS015904206 | Acetonitrile-d3, 99.8 atom % D, co

사양 및 순도

≥99.8 atom% D

보관 조건

Protected from light,Room temperature,Argon charged,Desiccated

배송

Normal

순수함

≥99.8 atom% D

이름과 식별자

• Pubchem Sid: 504756904
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756904
• 정식 스마일: CC#N
• IUPAC Name: 2,2,2-trideuterioacetonitrile
• InChIKey: WEVYAHXRMPXWCK-FIBGUPNXSA-N
• INCHI: 1S/C2H3N/c1-2-3/h1H3/i1D3
• 이성체 SMILES: [2H]C([2H])([2H])C#N
• WGK 독일: 2
• 대체 CAS: 75-05-8(Unlabeled)
• UN 번호: 1648
• 분자량: 44.07
• Beilstein: 1740230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 분류 Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 용해성: Miscible with water, ethanol, diethyl ether, acetone, benzene, methanol, methyl acetate, ethyl acetate, acetamide solutions, chloroform, carbon tetrachloride, ethylene chloride and unsaturated hydrocarbons. Immiscible with saturated hydrocarbons.
• 감도: Light sensitive；Moisture sensitive
• 굴절률: 1.341 (lit.)
• 발화점(°F): 35.6 °F
• 발화점(°C): 2.00 °C
• 끓는점(°C): 80.7°C
• 녹는점(°C): -46 °C (lit.)
• 분자량: 44.070 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 44.0454 Da
• Monoisotopic Mass: 44.0454 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 3
• Formal Charge: 0
• Complexity: 29.300
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1