3-Nitrobenzyl bromide - ≥98%(GC) , CAS No.3958-57-4

CAS: 3958-57-4 Cat. No.: N124197 Summenformel: C₇H₆NO₂Br Molekulargewicht: 216.03 Beilstein Registry Number: 742795 EG-Nummer: 223-557-3

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS000121934 | 1-(Bromomethyl)-3-nitrobenzene | 1-(bromomethyl)-3-nitro-benzene | 1-(Bromomethyl)-3-nitrobenzene # | 3-nitrobenzylbromide | 3-nitro-benzylbromide | A22366 | BB 0218082 | 3-bromomethylnitrobenzene | alpha-Bromo-3-nitrotoluene | N0625 | Ben

Storage

Room temperature

Shipped In

Normal

Übersicht

Product Application:

3-Nitrobenzyl bromide was used in the synthesis of 1,4-disubstituted imidazoles.

Specifications

Synonyme

AKOS000121934 | 1-(Bromomethyl)-3-nitrobenzene | 1-(bromomethyl)-3-nitro-benzene | 1-(Bromomethyl)-3-nitrobenzene # | 3-nitrobenzylbromide | 3-nitro-benzylbromide | A22366 | BB 0218082 | 3-bromomethylnitrobenzene | alpha-Bromo-3-nitrotoluene | N0625 | Ben

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 504755192
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755192
• Kanonisches Lächeln: C1=CC(=CC(=C1)[N+](=O)[O-])CBr
• IUPAC Name: 1-(bromomethyl)-3-nitrobenzene
• InChIKey: LNWXALCHPJANMJ-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
• Isomere SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])CBr
• WGK Deutschland: 3
• Molekulargewicht: 216.03
• Beilstein: 742795
• Reaxy-Rn: 742795
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742795&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 Benzyl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzyl halide - Benzyl bromide - 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 - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organobromide - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: Soluble in Methanol
• Empfindlichkeit: Moisture sensitive
• Siedepunkt (°C): 115°C/0.8mmHg
• Schmelzpunkt (°C): 59°C
• Molekulargewicht: 216.030 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 214.958 Da
• Monoisotopic Mass: 214.958 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 146.000
• 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

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 3958-57-4, the molecular formula is C7H6BrNO2, and the molecular weight is 216.03 g/mol. InChIKey LNWXALCHPJANMJ-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.