3,4-Difluoro-2-hydroxybenzaldehyde - ≥98% , CAS No.502762-95-0

CAS: 502762-95-0 Cat. No.: D193607 Formule: C₇H₄F₂O₂ Poids moléculaire: 158.1 Numéro CE: 642-754-9

GRADE & PURITY ≥98%

Synonyms

ZIDMZOAQFCFSHA-UHFFFAOYSA-N | Z1201624524 | DTXSID50665406 | CL9040 | Benzaldehyde, 3,4-difluoro-2-hydroxy- (9CI) | 3,4-Difluoro-2-hydroxybenzaldehyde | BENZALDEHYDE, 3,4-DIFLUORO-2-HYDROXY- | MFCD08275283 | SCHEMBL1042430 | A871619 | EN300-159999 | DS-55

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

ZIDMZOAQFCFSHA-UHFFFAOYSA-N | Z1201624524 | DTXSID50665406 | CL9040 | Benzaldehyde, 3,4-difluoro-2-hydroxy- (9CI) | 3,4-Difluoro-2-hydroxybenzaldehyde | BENZALDEHYDE, 3,4-DIFLUORO-2-HYDROXY- | MFCD08275283 | SCHEMBL1042430 | A871619 | EN300-159999 | DS-55

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1=CC(=C(C(=C1C=O)O)F)F
• IUPAC Name: 3,4-difluoro-2-hydroxybenzaldehyde
• InChIKey: ZIDMZOAQFCFSHA-UHFFFAOYSA-N
• INCHI: 1S/C7H4F2O2/c8-5-2-1-4(3-10)7(11)6(5)9/h1-3,11H
• Isomères SMILES: C1=CC(=C(C(=C1C=O)O)F)F
• Poids moléculaire: 158.1
• Reaxy-Rn: 18404922
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18404922&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: O-fluorophenols M-fluorophenols Benzoyl derivatives Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids Aryl fluorides 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 - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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