4-Bromo-3'-nitrobenzophenone - ≥95% , CAS No.62100-13-4

CAS: 62100-13-4 Cat. No.: B1044258 Fórmula: C₁₃H₈BrNO₃ Peso molecular: 306.12 PubChem CID: 12321959

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=CC=C(C=C2)Br
• IUPAC Name: (4-bromophenyl)-(3-nitrophenyl)methanone
• InChIKey: LMPHOJDMACTBKY-UHFFFAOYSA-N
• INCHI: 1S/C13H8BrNO3/c14-11-6-4-9(5-7-11)13(16)10-2-1-3-12(8-10)15(17)18/h1-8H
• SMILES isoméricas: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=CC=C(C=C2)Br
• PubChem CID: 12321959
• Peso molecular: 306.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Nitrobenzene - Nitroaromatic compound - Aryl ketone - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ketone - Organic nitro compound - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Propriedades químicas e físicas

• Peso molecular: 306.110 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 304.969 Da
• Monoisotopic Mass: 304.969 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 321.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 62100-13-4, the molecular formula is C13H8BrNO3, and the molecular weight is 306.12 g/mol. InChIKey LMPHOJDMACTBKY-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.