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

CAS: 16634-88-1 Cat. No.: B132016 Molecular Weight: 246.02 Beilstein Registry Number: 8,57 EC Number: 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

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

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

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488190769
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190769
• Canonical Smiles: 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
• Isomeric SMILES: C1=C(C=C(C(=C1C=O)O)[N+](=O)[O-])Br
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 125-127°C
• Molecular Weight: 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

References

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]