3,5-Dimethylnitrobenzene - ≥98% , CAS No.99-12-7

CAS: 99-12-7 Cat. No.: D155939 Molecular Weight: 151.17 Beilstein Registry Number: 5378 EC Number: 202-732-8

GRADE & PURITY ≥98%

Synonyms

DTXSID7025136 | 5-nitro-m-xylol | Benzene,3-dimethyl-5-nitro- | MFCD00007269 | 3-chloro-2-fluoro-benzenamin | NSC5403 | NSC-5403 | NCGC00091184-02 | 1,3-DIMETHYL-5-NITROBENZENE | DTXCID005136 | 1,3-Dimethyl-5-nitrobenzene, >=99% | 3,5-Dimethyl nitrobenzen

Storage

Room temperature

Shipped In

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Overview

1,3-Dimethyl-5-nitrobenzene was used in aerobic oxidation of aromatic anilines to aromatic azo compounds using gold nanoparticles supported on TiO2 as a catalyst

Specifications

Synonyms

DTXSID7025136 | 5-nitro-m-xylol | Benzene, 3-dimethyl-5-nitro- | MFCD00007269 | 3-chloro-2-fluoro-benzenamin | NSC5403 | NSC-5403 | NCGC00091184-02 | 1, 3-DIMETHYL-5-NITROBENZENE | DTXCID005136 | 1, 3-Dimethyl-5-nitrobenzene, >=99% | 3, 5-Dimethyl nitrobenzen

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180426
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180426
• Canonical Smiles: CC1=CC(=CC(=C1)[N+](=O)[O-])C
• IUPAC Name: 1,3-dimethyl-5-nitrobenzene
• InChIKey: BYFNZOKBMZKTSC-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
• Isomeric SMILES: CC1=CC(=CC(=C1)[N+](=O)[O-])C
• UN Number: 1665
• Packing Group: II
• Molecular Weight: 151.17
• Beilstein: 5378
• Reaxy-Rn: 1936130
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1936130&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: Nitrotoluenes m-Xylenes 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 - Nitrotoluene - Nitroaromatic compound - M-xylene - Xylene - C-nitro compound - Organic nitro compound - Organic oxoazanium - 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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Boil Point(°C): 273℃
• Melt Point(°C): 72-74 °C
• Molecular Weight: 151.160 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 143.000
• 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. Jie Zhou, Hao Liu, Chao Xiong, Peng Hu, Hao Wang, Xuyu Wang, Hongbing Ji.  (2022)  Potassium-promoted Pt–In bimetallic clusters encapsulated in silicalite-1 zeolite for efficient propane dehydrogenation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.139794]

2. Runyuan Ma, Liang Wang, Sai Wang, Chengtao Wang, Feng-Shou Xiao.  (2017)  Eco-friendly photocatalysts achieved by zeolite fixing.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2017.04.071]