5-(3-Bromophenyl)-5-oxovaleric acid - ≥95% , CAS No.898787-86-5

CAS: 898787-86-5 Cat. No.: B979582 Formula: C₁₁H₁₁BrO₃ Peso molecolare: 271.12 PubChem CID: 24726871

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=CC(=CC(=C1)Br)C(=O)CCCC(=O)O

IUPAC Name

5-(3-bromophenyl)-5-oxopentanoic acid

InChIKey

XHUUWSBIVLWOPC-UHFFFAOYSA-N

INCHI

1S/C11H11BrO3/c12-9-4-1-3-8(7-9)10(13)5-2-6-11(14)15/h1,3-4,7H,2,5-6H2,(H,14,15)

Isomeri SMILES

C1=CC(=CC(=C1)Br)C(=O)CCCC(=O)O

PubChem CID

24726871

Peso molecolare

271.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Medium-chain fatty acids Benzoyl derivatives Aryl alkyl ketones Halogenated fatty acids Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Medium-chain fatty acid - Aryl alkyl ketone - Bromobenzene - Halobenzene - Halogenated fatty acid - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 271.110 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 269.989 Da
• Monoisotopic Mass: 269.989 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 240.000
• 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