5-bromo-3-nitrosalicilaldehído - ≥97%(GC) , CAS No.16634-88-1

CAS: 16634-88-1 Cat. No.: B132016 Peso molecular: 246.02 Beilstein Registry Number: 8,57 Número EC: 625-753-8

GRADE & PURITY ≥97%(GC)

Synonyms

AE-641/02490009 | Salicylaldehyde, 5-bromo-3-nitro- | NINDS_000104 | Benzaldehyde,5-bromo-2-hydroxy-3-nitro- | STK922059 | SCHEMBL928630 | 3-Nitro-5-bromosalicylaldehyde | US8614253, .3-65 | Z274774388 | FT-0683810 | MFCD00130110 | 5-Bromo-3-nitrosalicyla

Storage

Conservar a 2-8°C,cargado con argón

Shipped In

Hielo húmedo

Specifications

Sinónimos

AE-641/02490009 | Salicylaldehyde, 5-bromo-3-nitro- | NINDS_000104 | Benzaldehyde, 5-bromo-2-hydroxy-3-nitro- | STK922059 | SCHEMBL928630 | 3-Nitro-5-bromosalicylaldehyde | US8614253, .3-65 | Z274774388 | FT-0683810 | MFCD00130110 | 5-Bromo-3-nitrosalicyla

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C, cargado con argón

Enviado en

Hielo húmedo

Pureza

≥97%(GC)

Nombres e identificadores

• Pubchem Sid: 488190769
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190769
• Sonrisas canónicas: C1=C(C=C(C(=C1C=O)O)[N+](=O)[O-])Br
• IUPAC Name: 5-bromo-2-hydroxy-3-nitrobenzaldehyde
• InChIKey: YEYPSUQQZNDKDE-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H
• Isómeros SMILES: C1=C(C=C(C(=C1C=O)O)[N+](=O)[O-])Br
• WGK Alemania: 3
• Peso molecular: 246.02
• Beilstein: 8,57
• Reaxy-Rn: 1966049
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1966049&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Nitrophenols Hydroxybenzaldehydes P-bromophenols Nitroaromatic compounds Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitrophenol - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - 4-halophenol - 4-bromophenol - Nitroaromatic compound - Bromobenzene - Halobenzene - Phenol - Aryl-aldehyde - Aryl halide - Aryl bromide - Vinylogous acid - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Aldehyde - Organic nitrogen compound - Organohalogen compound - Organobromide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Air sensitive
• Punto de fusión (°C): 125-127°C
• Peso molecular: 246.010 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 244.932 Da
• Monoisotopic Mass: 244.932 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 217.000
• 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

Referencias

1. Yan Bao, Lu Gao, Pei Han, Feng Liu, Junbing Zhou, Wenbo Zhang.  (2024)  Multi-color photochromic waterborne polyurethane with high color fastness from hydroxyl-functionalized trichromatic spiropyrans.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2024.112577]