2-(3-Bromophenyl)propanedial - ≥97% , CAS No.791809-62-6

CAS: 791809-62-6 Cat. No.: B1355531 Summenformel: C₉H₇BrO₂ Molekulargewicht: 227.06 EG-Nummer: 976-924-1 PubChem CID: 5177511

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC(=C1)Br)C(C=O)C=O
• IUPAC Name: 2-(3-bromophenyl)propanedial
• InChIKey: VTBBNWPPNCLEMB-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrO2/c10-9-3-1-2-7(4-9)8(5-11)6-12/h1-6,8H
• Isomere SMILES: C1=CC(=CC(=C1)Br)C(C=O)C=O
• PubChem CID: 5177511
• Molekulargewicht: 227.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Phenylacetaldehydes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenylacetaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetaldehydes
• Alternative Parents: Bromobenzenes Aryl bromides 1,3-dicarbonyl compounds Organobromides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetaldehyde - Halobenzene - Bromobenzene - 1,3-dicarbonyl compound - Aryl halide - Aryl bromide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
• 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

• Schmelzpunkt (°C): 85-87°
• Molekulargewicht: 227.050 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 225.963 Da
• Monoisotopic Mass: 225.963 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 162.000
• 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