3,6-Difluorosalicylaldehyde - ≥98% , CAS No.502762-92-7

CAS: 502762-92-7 Cat. No.: D124164 Summenformel: C₇H₄F₂O₂ Molekulargewicht: 158.11 EG-Nummer: 642-786-3

GRADE & PURITY ≥98%

Synonyms

MFCD08275281 | DTXSID50626370 | 3,6-Difluoro-2-hydroxybenzaldehyde | PWGMIHBQTCIAKM-UHFFFAOYSA-N | Benzaldehyde,3,6-difluoro-2-hydroxy-(9ci) | EN300-175817 | FT-0682408 | A7463 | BENZALDEHYDE, 3,6-DIFLUORO-2-HYDROXY- | Benzaldehyde, 3,6-difluoro-2-hydroxy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

MFCD08275281 | DTXSID50626370 | 3,6-Difluoro-2-hydroxybenzaldehyde | PWGMIHBQTCIAKM-UHFFFAOYSA-N | Benzaldehyde,3,6-difluoro-2-hydroxy-(9ci) | EN300-175817 | FT-0682408 | A7463 | BENZALDEHYDE, 3,6-DIFLUORO-2-HYDROXY- | Benzaldehyde, 3,6-difluoro-2-hydroxy

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488200169

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488200169

Kanonisches Lächeln

C1=CC(=C(C(=C1F)C=O)O)F

IUPAC Name

3,6-difluoro-2-hydroxybenzaldehyde

InChIKey

PWGMIHBQTCIAKM-UHFFFAOYSA-N

INCHI

1S/C7H4F2O2/c8-5-1-2-6(9)7(11)4(5)3-10/h1-3,11H

Isomere SMILES

C1=CC(=C(C(=C1F)C=O)O)F

Molekulargewicht

158.11

Reaxy-Rn

15526665

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15526665&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: O-fluorophenols M-fluorophenols Benzoyl derivatives Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids Aryl fluorides Vinylogous halides Vinylogous acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - 3-halophenol - 2-halophenol - 3-fluorophenol - 2-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Vinylogous acid - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - 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

• Empfindlichkeit: Air Sensitive
• Schmelzpunkt (°C): 73-77°C
• Molekulargewicht: 158.100 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 158.018 Da
• Monoisotopic Mass: 158.018 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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