4-Bromo-3-fluoro-2-hydroxybenzaldehyde - ≥98% , CAS No.1427373-29-2

CAS: 1427373-29-2 Cat. No.: B1353569 Summenformel: C₇H₄BrFO₂ Molekulargewicht: 219.01 EG-Nummer: 812-197-8 PubChem CID: 97889404

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

C1=CC(=C(C(=C1C=O)O)F)Br

IUPAC Name

4-bromo-3-fluoro-2-hydroxybenzaldehyde

InChIKey

BCHBVHMSOBXQFC-UHFFFAOYSA-N

INCHI

1S/C7H4BrFO2/c8-5-2-1-4(3-10)7(11)6(5)9/h1-3,11H

Isomere SMILES

C1=CC(=C(C(=C1C=O)O)F)Br

PubChem CID

97889404

Molekulargewicht

219.01

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-bromophenols Benzoyl derivatives Fluorobenzenes Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids Aryl fluorides Aryl bromides Vinylogous acids Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - 3-halophenol - 2-halophenol - 3-bromophenol - 2-fluorophenol - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Bromobenzene - Fluorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous acid - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organic oxide - 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: 219.010 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 217.938 Da
• Monoisotopic Mass: 217.938 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