3-Bromonitrobenzene - ≥98% , CAS No.585-79-5

CAS: 585-79-5 Cat. No.: B118546 Summenformel: C₆H₄BrNO₂ Molekulargewicht: 202.01 Beilstein Registry Number: 5248 EG-Nummer: 209-563-9

GRADE & PURITY ≥98%

Synonyms

4-Bromo-2-nitrobenzene | CCRIS 3114 | AB01333606-02 | BCP18660 | 3-Bromonitrobenzene | 3-bromo-nitrobenzene | EINECS 209-563-9 | 1-Bromo-3-nitrobenzene (unstable at 56 C) [Forbidden] | 1-Nitro-3-bromobenzene | m-Nitrobromobenzene, liquid or solid | STK286

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyme

4-Bromo-2-nitrobenzene | CCRIS 3114 | AB01333606-02 | BCP18660 | 3-Bromonitrobenzene | 3-bromo-nitrobenzene | EINECS 209-563-9 | 1-Bromo-3-nitrobenzene (unstable at 56 C) [Forbidden] | 1-Nitro-3-bromobenzene | m-Nitrobromobenzene, liquid or solid | STK286

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488181346
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181346
• Kanonisches Lächeln: C1=CC(=CC(=C1)Br)[N+](=O)[O-]
• IUPAC Name: 1-bromo-3-nitrobenzene
• InChIKey: FWIROFMBWVMWLB-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
• Isomere SMILES: C1=CC(=CC(=C1)Br)[N+](=O)[O-]
• WGK Deutschland: 3
• UN-Nummer: 3459
• Verpackungsgruppe: III
• Molekulargewicht: 202.01
• Beilstein: 5248
• Reaxy-Rn: 2043212
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043212&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - C-nitro compound - Organic 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 - Organobromide - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in water, soluble in most organic solvents such as ethanol, ether, benzene, etc.
• Flammpunkt (°F): 230.0 °F
• Flammpunkt (°C): 110°C
• Siedepunkt (°C): 257 °C
• Schmelzpunkt (°C): 55°C
• Molekulargewicht: 202.010 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 200.943 Da
• Monoisotopic Mass: 200.943 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 134.000
• 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

Referenzen

1. Tian Zhengbin, Deng Xiaohui, He Ping, Wang Guang-Hui.  (2022)  Atomic Pt anchored on hierarchically porous monolithic carbon nanowires as high-performance catalyst for liquid hydrogenation.  Nano Research,  16  (4): (5880-5886).  [PMID:] [10.1007/s12274-022-5118-4]

2. Yueling Cao, Kangkai Liu, Chen Wu, Hepeng Zhang, Qiuyu Zhang.  (2020)  In situ-formed cobalt embedded into N-doped carbon as highly efficient and selective catalysts for the hydrogenation of halogenated nitrobenzenes under mild conditions.  APPLIED CATALYSIS A-GENERAL,      [PMID:] [10.1016/j.apcata.2020.117434]

3. Jiayi Li, Shiwei Wang, Zhihao Yu, Haojian Zhang, Lin Zhu, Chunzheng Wu, Hongbo Yu.  (2025)  Catalytic Enhancement Through Interfacial Engineering: Ir-MoOx Nanocrystals on Silica for Nitroaromatic Hydrogenation.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.5c00455]

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 585-79-5, the molecular formula is C6H4BrNO2, and the molecular weight is 202.01 g/mol. InChIKey FWIROFMBWVMWLB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.