2-Chloroisonicotinaldehyde hydrate(contain dehydrate aldehyde) - ≥95% , CAS No.1228957-10-5

CAS: 1228957-10-5 Cat. No.: C190217 分子式: C₆H₆ClNO₂ 分子量: 159.57 PubChem CID: 53217404

GRADE & PURITY ≥95%

Synonyms

1228957-10-5|2-Chloroisonicotinaldehyde hydrate|2-Chloroisonicotinaldehyde hydrate(contain dehydrate aldehyde)|2-Chloro-4-formylpyridine hydrate|2-chloropyridine-4-carbaldehyde;hydrate|4-Pyridinecarboxaldehyde, 2-chloro-, hydrate (1:1)|DTXSID00682446|MFCD

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

1228957-10-5 | 2-Chloroisonicotinaldehyde hydrate | 2-Chloroisonicotinaldehyde hydrate(contain dehydrate aldehyde) | 2-Chloro-4-formylpyridine hydrate | 2-chloropyridine-4-carbaldehyde;hydrate | 4-Pyridinecarboxaldehyde, 2-chloro-, hydrate (1:1) | DTXSID00682446 | MFCD

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

カノニカル・スマイル

C1=CN=C(C=C1C=O)Cl.O

IUPAC Name

2-chloropyridine-4-carbaldehyde;hydrate

InChIKey

IUEHOWDJTNSQFB-UHFFFAOYSA-N

INCHI

1S/C6H4ClNO.H2O/c7-6-3-5(4-9)1-2-8-6;/h1-4H;1H2

異性体SMILES

C1=CN=C(C=C1C=O)Cl.O

PubChem CID

53217404

分子量

159.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Pyridine carboxaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridine carboxaldehydes
• Alternative Parents: Aryl-aldehydes 2-halopyridines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-pyridine carboxaldehyde - 2-halopyridine - Aryl-aldehyde - Aryl chloride - Aryl halide - Heteroaromatic compound - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 159.570 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 159.009 Da
• Monoisotopic Mass: 159.009 Da
• Topological Polar Surface Area: 31.000 Ų
• Heavy Atom Count: 10
• 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: 2

XLogP3