2-Bromopyridine-4-carboxaldehyde - ≥95%(GC) , CAS No.118289-17-1

CAS: 118289-17-1 Cat. No.: B138072 Molecular Weight: 186.01 Beilstein Registry Number: 4243166 EC Number: 624-388-1

GRADE & PURITY ≥95%(GC)

Synonyms

B3715 | BBL100855 | DTXSID10376642 | W-200912 | AKOS005255204 | AM20050698 | MFCD04039311 | 2-Bromo-4-pyridinecarboxaldehyde, 98% | 2-Bromo-4-pyridinecarbaldehyde | RTWLIQFKXMWEJY-UHFFFAOYSA-N | 2-bromo-pyridine-4-carbaldehyde | 2-bromopyridine-4-carbalde

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

B3715 | BBL100855 | DTXSID10376642 | W-200912 | AKOS005255204 | AM20050698 | MFCD04039311 | 2-Bromo-4-pyridinecarboxaldehyde, 98% | 2-Bromo-4-pyridinecarbaldehyde | RTWLIQFKXMWEJY-UHFFFAOYSA-N | 2-bromo-pyridine-4-carbaldehyde | 2-bromopyridine-4-carbalde

Specifications & Purity

≥95%(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

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504761710
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761710
• Canonical Smiles: C1=CN=C(C=C1C=O)Br
• IUPAC Name: 2-bromopyridine-4-carbaldehyde
• InChIKey: RTWLIQFKXMWEJY-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrNO/c7-6-3-5(4-9)1-2-8-6/h1-4H
• Isomeric SMILES: C1=CN=C(C=C1C=O)Br
• WGK Germany: 3
• Molecular Weight: 186.01
• Beilstein: 4243166
• Reaxy-Rn: 4243166
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4243166&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridine carboxaldehydes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridine carboxaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridine carboxaldehydes
• Alternative Parents: Aryl-aldehydes 2-halopyridines Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-pyridine carboxaldehyde - 2-halopyridine - Aryl-aldehyde - Aryl bromide - Aryl halide - Heteroaromatic compound - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group.
• 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

• Solubility: Soluble in Acetone
• Sensitivity: Heat & air sensitive
• Boil Point(°C): 272.9±20.0 °C at 760 mmHg
• Melt Point(°C): 55 °C
• Molecular Weight: 186.010 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 184.948 Da
• Monoisotopic Mass: 184.948 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 107.000
• 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. Renjie Xu, Jianhong Gu.  (2023)  Solubility and Data Correlation of 2-Bromo-5-hydroxypyrazine in Four Cosolvent Mixtures and Ten Mono-Solvents from 278.15 to 323.15 K.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.2c00604]