2-Chloro-6-hydroxy-3-nitrobenzaldehyde - ≥95% , CAS No.38226-05-0

CAS: 38226-05-0 Cat. No.: C946894 Formula: C₇H₄ClNO₄ Peso molecolare: 201.560 Numero EC: 846-252-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=CC(=C(C(=C1[N+](=O)[O-])Cl)C=O)O

IUPAC Name

2-chloro-6-hydroxy-3-nitrobenzaldehyde

InChIKey

OFNDKKDWCHJDGD-UHFFFAOYSA-N

INCHI

1S/C7H4ClNO4/c8-7-4(3-10)6(11)2-1-5(7)9(12)13/h1-3,11H

Peso molecolare

201.560

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Nitrophenols Hydroxybenzaldehydes Benzoyl derivatives Nitroaromatic compounds M-chlorophenols 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Aryl chlorides Vinylogous halides Vinylogous acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitrophenol - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - Nitroaromatic compound - 3-halophenol - 3-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl-aldehyde - Aryl halide - Aryl chloride - Vinylogous acid - Vinylogous halide - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organochloride - Aldehyde - Organonitrogen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 201.560 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 200.983 Da
• Monoisotopic Mass: 200.983 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