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

CAS: 4165-60-0 Cat. No.: N123719 Molecular Weight: 128.14 Beilstein Registry Number: 1455693 EC Number: 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

Overview

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

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-

Specifications & Purity

≥99 atom% D

Storage

Protected from light, Desiccated, Room temperature

Shipped In

Normal

Purity

≥99 atom% D

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])[N+](=O)[O-])[2H])[2H]
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.5498
• Flash Point(°F): 88°C
• Flash Point(°C): 88°C
• Boil Point(°C): 88°C/12mmHg
• Melt Point(°C): 6°C
• Molecular Weight: 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