5-Bromo-2-nitrobenzonitrile - ≥97% , CAS No.89642-50-2

CAS: 89642-50-2 Cat. No.: B187891 Summenformel: C₇H₃BrN₂O₂ Molekulargewicht: 227 EG-Nummer: 640-159-9

GRADE & PURITY ≥97%

Synonyms

A24152 | NSC263787 | NSC-263787 | FT-0688158 | MFCD10699674 | NSC 263787 | SY104547 | 5-bromo-2-nitrobenzonitrile | 5-Bromo-2-nitro-benzonitrile | SCHEMBL1119385 | DTXSID40312876 | 2-nitro-5-bromobenzonitrile | PS-4812 | LCNNOEPOXHHUQG-UHFFFAOYSA-N | AKOS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

A24152 | NSC263787 | NSC-263787 | FT-0688158 | MFCD10699674 | NSC 263787 | SY104547 | 5-bromo-2-nitrobenzonitrile | 5-Bromo-2-nitro-benzonitrile | SCHEMBL1119385 | DTXSID40312876 | 2-nitro-5-bromobenzonitrile | PS-4812 | LCNNOEPOXHHUQG-UHFFFAOYSA-N | AKOS

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488189480

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189480

Kanonisches Lächeln

C1=CC(=C(C=C1Br)C#N)[N+](=O)[O-]

IUPAC Name

5-bromo-2-nitrobenzonitrile

InChIKey

LCNNOEPOXHHUQG-UHFFFAOYSA-N

INCHI

1S/C7H3BrN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H

Isomere SMILES

C1=CC(=C(C=C1Br)C#N)[N+](=O)[O-]

Molekulargewicht

227

Reaxy-Rn

2615841

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2615841&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 Benzonitriles Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzonitrile - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - 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 - Carbonitrile - Nitrile - Organic oxoazanium - Organic nitrogen compound - Organohalogen compound - Organobromide - 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

• Molekulargewicht: 227.010 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 225.938 Da
• Monoisotopic Mass: 225.938 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 229.000
• 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?

This product is supplied at ≥97% 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 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 89642-50-2, the molecular formula is C7H3BrN2O2, and the molecular weight is 227 g/mol. InChIKey LCNNOEPOXHHUQG-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.