4,5-Difluorosalicylaldehyde - ≥98% , CAS No.199287-52-0

CAS: 199287-52-0 Cat. No.: B131832 Fórmula: C₇H₄F₂O₂ Peso molecular: 158.11 Número CE: 642-799-4

GRAU & PUREZA ≥98%

Synonyms

Z1201624647 | 2-Hydroxy-4,5-difluorobenzaldehyde | 4,5-Difluoro-2-hydroxybenzaldehyde | 4,5-difluoro-2-hydroxy-benzaldehyde | SCHEMBL3404206 | MFCD08458005 | FT-0650498 | DTXSID10572743 | CL8334 | EN300-152530 | A814078 | HRLWPXGNZQEUHM-UHFFFAOYSA-N | Ben

Storage

Room temperature,Argon charged

Shipped In

Normal

Especificações

Sinónimos

Z1201624647 | 2-Hydroxy-4,5-difluorobenzaldehyde | 4,5-Difluoro-2-hydroxybenzaldehyde | 4,5-difluoro-2-hydroxy-benzaldehyde | SCHEMBL3404206 | MFCD08458005 | FT-0650498 | DTXSID10572743 | CL8334 | EN300-152530 | A814078 | HRLWPXGNZQEUHM-UHFFFAOYSA-N | Ben

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504767852

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767852

Sorrisos canónicos

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

IUPAC Name

4,5-difluoro-2-hydroxybenzaldehyde

InChIKey

HRLWPXGNZQEUHM-UHFFFAOYSA-N

INCHI

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

SMILES isoméricas

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

Peso molecular

158.11

Reaxy-Rn

13832339

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13832339&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 M-fluorophenols Benzoyl derivatives Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Vinylogous acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - 4-fluorophenol - Benzoyl - 3-fluorophenol - 3-halophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Organofluoride - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Sensibilidade: Air sensitive
• Ponto de fusão (°C): 68-72°C
• Peso molecular: 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