5-Bromo-7-nitroindoline - ≥98% , CAS No.80166-90-1

CAS: 80166-90-1 Cat. No.: B111472 Fórmula: C₈H₇BrN₂O₂ Peso molecular: 243.06 Número CE: 279-411-4

GRADE & PURITY ≥98%

Synonyms

5-Bromo-7-nitroindoline, AldrichCPR | 5-bromo-7-nitro-2,3-dihydro-1H-indole | 1H-INDOLE, 5-BROMO-2,3-DIHYDRO-7-NITRO- | FT-0620152 | MB00171 | SCHEMBL768764 | B-8956 | MFCD00005708 | 5-bromo-7nitroindoline | 5-Bromo-7-nitroindoline | DS-18246 | AKOS015834

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-Bromo-7-nitroindoline, AldrichCPR | 5-bromo-7-nitro-2,3-dihydro-1H-indole | 1H-INDOLE, 5-BROMO-2,3-DIHYDRO-7-NITRO- | FT-0620152 | MB00171 | SCHEMBL768764 | B-8956 | MFCD00005708 | 5-bromo-7nitroindoline | 5-Bromo-7-nitroindoline | DS-18246 | AKOS015834

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488194183
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194183
• Sorrisos canónicos: C1CNC2=C1C=C(C=C2[N+](=O)[O-])Br
• IUPAC Name: 5-bromo-7-nitro-2,3-dihydro-1H-indole
• InChIKey: VXKXMHDXFLFIFI-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrN2O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13/h3-4,10H,1-2H2
• SMILES isoméricas: C1CNC2=C1C=C(C=C2[N+](=O)[O-])Br
• Número UN: 2811
• Peso molecular: 243.06
• Reaxy-Rn: 1373199
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1373199&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Nitroaromatic compounds Secondary alkylarylamines Aralkylamines Benzenoids Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl bromide - Aryl halide - Benzenoid - 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 - Azacycle - Organic oxoazanium - Secondary amine - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organic zwitterion - Organohalogen compound - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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

• Ponto de fusão (°C): 128-133°
• Peso molecular: 243.060 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 241.969 Da
• Monoisotopic Mass: 241.969 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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 ≥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 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 80166-90-1, the molecular formula is C8H7BrN2O2, and the molecular weight is 243.06 g/mol. InChIKey VXKXMHDXFLFIFI-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.