1-Ethynyl-4-nitrobenzene - ≥97% , CAS No.937-31-5

CAS: 937-31-5 Cat. No.: E305003 Molecular Weight: 147.13 EC Number: 804-971-9

GRADE & PURITY ≥97%

Synonyms

4-Ethynyl-1-nitrobenzene | 1-Ethynyl-4-nitrobenzene, 97% | GS-3403 | NSC71089 | NSC-71089 | MFCD00024794 | SY018215 | (4-Nitrophenyl)ethyne | InChI=1/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6 | p-nitrophenylacetylene | AB01446 | 1-Nitro-4-ethynylbenzene |

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-Ethynyl-1-nitrobenzene | 1-Ethynyl-4-nitrobenzene, 97% | GS-3403 | NSC71089 | NSC-71089 | MFCD00024794 | SY018215 | (4-Nitrophenyl)ethyne | InChI=1/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1, 3-6 | p-nitrophenylacetylene | AB01446 | 1-Nitro-4-ethynylbenzene |

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187902
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187902
• Canonical Smiles: C#CC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: 1-ethynyl-4-nitrobenzene
• InChIKey: GAZZTEJDUGESGQ-UHFFFAOYSA-N
• INCHI: 1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H
• Isomeric SMILES: C#CC1=CC=C(C=C1)[N+](=O)[O-]
• Molecular Weight: 147.13
• Reaxy-Rn: 1862415
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1862415&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 Acetylides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Acetylide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen 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

• Sensitivity: light sensitive
• Melt Point(°C): 148-150°C (Lit.)
• Molecular Weight: 147.130 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.032 Da
• Monoisotopic Mass: 147.032 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• 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. Zhijun Li, Qinghui Ren, Xuexia Wang, Wenxing Chen, Leipeng Leng, Mingyang Zhang, J. Hugh Horton, Bo Liu, Qian Xu, Wei Wu, Jun Wang.  (2021)  Highly Active and Stable Palladium Single-Atom Catalyst Achieved by a Thermal Atomization Strategy on an SBA-15 Molecular Sieve for Semi-Hydrogenation Reactions.  ACS Applied Materials & Interfaces,      [PMID:33412851] [10.1021/acsami.0c17570]