Nitrobenzene-d₅ - ≥99 atom% D , CAS No.4165-60-0

CAS: 4165-60-0 Cat. No.: N123719 Fórmula: C₆D₅NO₂ Peso molecular: 128.14 Beilstein Registry Number: 1455693 Número CE: 224-014-3

GRAU & PUREZA ≥99 atom% D

Synonyms

CHEBI:193044 | Pentadeuteronitrobenzene | [2H5]Benzene, nitro- | EINECS 224-014-3 | MFCD00044415 | Nitro(2H5)benzene | Nitrobenzene-d5 | Nitrobenzene D5 2000 microg/mL in Methanol | SCHEMBL1332838 | AKOS015888357 | Benzene-D5-, nitro- | Benzene-d5, nitro-

Storage

Protected from light,Desiccated,Room temperature

Shipped In

Normal

Visão geral

Nitrobenzene-d5 is also referred to as pentadeuteronitrobenzene. Structure of the complexes between tetramethyl p-tert-butylcalix[4]arene tetraketone and hydroxonium cation H3O+ in nitrobenzene-d5 have been investigated by NMR (Nuclear Magnetic Resonance) spectroscopy and DFT (Density Functional Theory) calculations. It participates in the preparation of 2- and 3-phenyl-d5-thiophenes.

Especificações

Sinónimos

CHEBI:193044 | Pentadeuteronitrobenzene | [2H5]Benzene, nitro- | EINECS 224-014-3 | MFCD00044415 | Nitro(2H5)benzene | Nitrobenzene-d5 | Nitrobenzene D5 2000 microg/mL in Methanol | SCHEMBL1332838 | AKOS015888357 | Benzene-D5-, nitro- | Benzene-d5, nitro-

Especificações e pureza

≥99 atom% D

Condições de armazenamento de armazenamento

Protected from light,Desiccated,Room temperature

Enviado em

Normal

Pureza

≥99 atom% D

Nomes e identificadores

Pubchem Sid

528772371

Sorrisos canónicos

C1=CC=C(C=C1)[N+](=O)[O-]

IUPAC Name

1,2,3,4,5-pentadeuterio-6-nitrobenzene

InChIKey

LQNUZADURLCDLV-RALIUCGRSA-N

INCHI

1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D

SMILES isoméricas

[2H]C1=C(C(=C(C(=C1[2H])[2H])[N+](=O)[O-])[2H])[2H]

WGK Alemanha

3

Peso molecular

128.14

Beilstein

1455693

Reaxy-Rn

507540

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507540&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Propriedades químicas e físicas

• Índice de refração: 1.5498
• Ponto de inflamação (°F): 88°C
• Ponto de inflamação (°C): 88°C
• Ponto de ebulição (°C): 88°C/12mmHg
• Ponto de fusão (°C): 6°C
• Peso molecular: 128.139 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.063 Da
• Monoisotopic Mass: 128.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 102.000
• 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