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

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

GRADE & PURITY ≥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

Descripción general

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.

Specifications

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-

Especificaciones y pureza

≥99 atom% D

Condiciones de almacenamiento de almacenamiento

Protected from light, Desiccated, Room temperature

Enviado en

Normal

Pureza

≥99 atom% D

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])[N+](=O)[O-])[2H])[2H]
• WGK Alemania: 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
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.5498
• Punto de inflamación (°F): 88°C
• Punto de inflamación (°C): 88°C
• Punto de ebullición (°C): 88°C/12mmHg
• Punto de fusión (°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