5-Bromo-3-ethoxy-2-hydroxybenzaldehyde - ≥95% , CAS No.20035-44-3

CAS: 20035-44-3 Cat. No.: B1067712 Formule: C₉H₉BrO₃ Poids moléculaire: 245.070 Numéro CE: 885-590-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CCOC1=CC(=CC(=C1O)C=O)Br

IUPAC Name

5-bromo-3-ethoxy-2-hydroxybenzaldehyde

InChIKey

VXBLUCOQXWXUBJ-UHFFFAOYSA-N

INCHI

1S/C9H9BrO3/c1-2-13-8-4-7(10)3-6(5-11)9(8)12/h3-5,12H,2H2,1H3

Poids moléculaire

245.070

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: Phenoxy compounds Phenol ethers P-bromophenols Benzoyl derivatives Bromobenzenes Alkyl aryl ethers Aryl bromides Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Phenoxy compound - Benzoyl - Phenol ether - 4-bromophenol - 4-halophenol - Alkyl aryl ether - Bromobenzene - Halobenzene - Phenol - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Ether - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - 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: 245.070 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 243.974 Da
• Monoisotopic Mass: 243.974 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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