3-Chloro-5-fluorosalicylaldehyde - ≥97% , CAS No.82128-69-6

CAS: 82128-69-6 Cat. No.: C354570 Formula: C₇H₄O₂FCl Peso molecolare: 174.55 Numero EC: 693-645-8

GRADE & PURITY ≥97%

Synonyms

PS-8616 | 3-Chloro-5-fluorosalicylaldehyde | 5-Fluoro-2-hydroxy-3-chlorobenzaldehyde | A840256 | AMY31485 | DTXSID30382265 | CT2491C; 3-chloro-5-fluorosalicylaldehyde | E78166 | 5-fluoro-3-chloro-salicylaldehyde | EN300-253474 | AKOS009159515 | MFCD040392

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

PS-8616 | 3-Chloro-5-fluorosalicylaldehyde | 5-Fluoro-2-hydroxy-3-chlorobenzaldehyde | A840256 | AMY31485 | DTXSID30382265 | CT2491C; 3-chloro-5-fluorosalicylaldehyde | E78166 | 5-fluoro-3-chloro-salicylaldehyde | EN300-253474 | AKOS009159515 | MFCD040392

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

488193884

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193884

Sorrisi canonici

C1=C(C=C(C(=C1C=O)O)Cl)F

IUPAC Name

3-chloro-5-fluoro-2-hydroxybenzaldehyde

InChIKey

VHXIEGGPMOEWNK-UHFFFAOYSA-N

INCHI

1S/C7H4ClFO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H

Isomeri SMILES

C1=C(C=C(C(=C1C=O)O)Cl)F

Numero UN

2811

Gruppo di imballaggio

III

Peso molecolare

174.55

Reaxy-Rn

11455020

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11455020&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: P-fluorophenols O-chlorophenols Benzoyl derivatives Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous acids Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - 4-halophenol - 2-halophenol - 2-chlorophenol - 4-fluorophenol - Halobenzene - Fluorobenzene - Chlorobenzene - Phenol - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Benzenoid - Vinylogous acid - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl 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

Proprietà chimiche e fisiche

• Peso molecolare: 174.550 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 173.988 Da
• Monoisotopic Mass: 173.988 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• 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