5-Bromo-2-fluoro-4-hydroxybenzaldehyde - ≥97% , CAS No.914397-21-0

CAS: 914397-21-0 Cat. No.: B1031681 Formula: C₇H₄BrFO₂ Peso molecolare: 219.01 Numero EC: 838-435-0 PubChem CID: 59342578

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

C1=C(C(=CC(=C1Br)O)F)C=O

IUPAC Name

5-bromo-2-fluoro-4-hydroxybenzaldehyde

InChIKey

JBKKWLZDKTVERG-UHFFFAOYSA-N

INCHI

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

Isomeri SMILES

C1=C(C(=CC(=C1Br)O)F)C=O

PubChem CID

59342578

Peso molecolare

219.01

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-bromophenols M-fluorophenols Benzoyl derivatives Fluorobenzenes Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl bromides Vinylogous halides Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - 3-halophenol - 2-halophenol - 3-fluorophenol - 2-bromophenol - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Fluorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous halide - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 219.010 g/mol
• XLogP3: 1.800
• 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