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

CAS: 80166-90-1 Cat. No.: B111472 Molecular Weight: 243.06 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194183
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194183
• Canonical Smiles: 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
• Isomeric SMILES: C1CNC2=C1C=C(C=C2[N+](=O)[O-])Br
• UN Number: 2811
• Molecular Weight: 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
    • Class Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 128-133°
• Molecular Weight: 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