Aniline-2,3,4,5,6-d5 - ≥98 atom% D , CAS No.4165-61-1

CAS: 4165-61-1 Cat. No.: A135834 Molecular Weight: 98.16 Beilstein Registry Number: 2208322 EC Number: 224-015-9

GRADE & PURITY ≥98 atom% D

Synonyms

(2,3,4,5,6-2H5)Aniline | (~2~H_5_)Aniline | Aniline-2,3,4,5,6-d5, 98 atom % D | STR08749 | AKOS030242092 | Aniline # | Aniline-d5 | ((2)H?)ANILINE | ANILINE D5 | Aniline D5 2000 microg/mL in Methyl-tert-butyl ether | Aniline-2'3'4'5'6-d5 | Benzen-d5-amine

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

A deuterated aniline

Specifications

Synonyms

(2, 3, 4, 5, 6-2H5)Aniline | (~2~H_5_)Aniline | Aniline-2, 3, 4, 5, 6-d5, 98 atom % D | STR08749 | AKOS030242092 | Aniline # | Aniline-d5 | ((2)H?)ANILINE | ANILINE D5 | Aniline D5 2000 microg/mL in Methyl-tert-butyl ether | Aniline-2'3'4'5'6-d5 | Benzen-d5-amine

Specifications & Purity

≥98 atom% D

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98 atom% D

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N
• IUPAC Name: 2,3,4,5,6-pentadeuterioaniline
• InChIKey: PAYRUJLWNCNPSJ-RALIUCGRSA-N
• INCHI: 1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1D,2D,3D,4D,5D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])N)[2H])[2H]
• WGK Germany: 3
• Molecular Weight: 98.16
• Beilstein: 2208322
• Reaxy-Rn: 605631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605631&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture and Light sensitive
• Refractive Index: n20/D 1.5836 (lit.)
• Flash Point(°F): 158 °F
• Flash Point(°C): 70 °C
• Boil Point(°C): 184 °C (lit.)
• Melt Point(°C): -6 °C (lit.)
• Molecular Weight: 98.160 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 98.0892 Da
• Monoisotopic Mass: 98.0892 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• Isotope Atom Count: 5
• 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

References

1. Jung Sinyeong, Cheung Wai-Lung, Li Si-jie, Wang Min, Li Wansi, Wang Cangyu, Song Xiaoge, Wei Guodan, Song Qinghua, Chen Season Si, Cai Wanqing, Ng Maggie, Tang Wai Kit, Tang Man-Chung.  (2023)  Enhancing operational stability of OLEDs based on subatomic modified thermally activated delayed fluorescence compounds.  Nature Communications,  14  (1): (1-12).  [PMID:37838720] [10.1038/s41467-023-42019-6]

2. Jie Zheng, Shu-Jian Zheng, Wen-Jing Cai, Lei Yu, Bi-Feng Yuan, Yu-Qi Feng.  (2019)  Stable isotope labeling combined with liquid chromatography-tandem mass spectrometry for comprehensive analysis of short-chain fatty acids.  ANALYTICA CHIMICA ACTA,      [PMID:31103167] [10.1016/j.aca.2019.04.021]