3-Bromo-5-nitroindole - ≥97% , CAS No.525593-33-3

CAS: 525593-33-3 Cat. No.: B193749 Fórmula: C₈H₅BrN₂O₂ Peso molecular: 241.04 Número CE: 860-871-5

GRADE & PURITY ≥97%

Synonyms

AC-30545 | Z382706826 | DS-15215 | SCHEMBL981675 | SY006253 | 3-BROMO-5-NITROINDOLE | 1H-Indole, 3-bromo-5-nitro- | LBTWTOYAMQQAKO-UHFFFAOYSA-N | MFCD11110951 | DTXSID60655590 | AMY31726 | 3-bromo-5-nitro-1H-indole | EN300-62801 | A870960 | FT-0740476 | A

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

AC-30545 | Z382706826 | DS-15215 | SCHEMBL981675 | SY006253 | 3-BROMO-5-NITROINDOLE | 1H-Indole, 3-bromo-5-nitro- | LBTWTOYAMQQAKO-UHFFFAOYSA-N | MFCD11110951 | DTXSID60655590 | AMY31726 | 3-bromo-5-nitro-1H-indole | EN300-62801 | A870960 | FT-0740476 | A

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

528758902

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528758902

Sorrisos canónicos

C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)Br

IUPAC Name

3-bromo-5-nitro-1H-indole

InChIKey

LBTWTOYAMQQAKO-UHFFFAOYSA-N

INCHI

1S/C8H5BrN2O2/c9-7-4-10-8-2-1-5(11(12)13)3-6(7)8/h1-4,10H

SMILES isoméricas

C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)Br

Peso molecular

241.04

Reaxy-Rn

9479761

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9479761&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Nitroaromatic compounds Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Nitroaromatic compound - Aryl bromide - Aryl halide - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 241.040 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 239.953 Da
• Monoisotopic Mass: 239.953 Da
• Topological Polar Surface Area: 61.600 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