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

CAS: 82128-69-6 Cat. No.: C354570 Summenformel: C₇H₄O₂FCl Molekulargewicht: 174.55 EG-Nummer: 693-645-8

QUALITÄT & REINHEIT ≥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

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488193884

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

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

UN-Nummer

2811

Verpackungsgruppe

III

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Aldehydes
          • Ebene6 Aryl-aldehydes
            • Ebene7 Benzaldehydes
              • Ebene8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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