3-(4-Bromobenzoyl)propionic Acid - ≥98%(HPLC) , CAS No.6340-79-0

CAS: 6340-79-0 Cat. No.: B152641 Summenformel: C₁₀H₉BrO₃ Molekulargewicht: 257.08 Beilstein Registry Number: 10(3)3040 EG-Nummer: 228-732-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

(2-Chloroquinazolin-4-yl)-dimethylamine | 3-(4bromobenzoyl)propionic acid | 3-(4-Bromobenzoyl)propionic acid | 3-(P-Bromobenzoyl)propionic acid;4-(4-Bromophenyl)-4-oxobutanoic acid;4-(4-Bromophenyl)-4-oxobutyric acid | AM20040918 | 4-(4-Bromophenyl)-4-oxo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

(2-Chloroquinazolin-4-yl)-dimethylamine | 3-(4bromobenzoyl)propionic acid | 3-(4-Bromobenzoyl)propionic acid | 3-(P-Bromobenzoyl)propionic acid;4-(4-Bromophenyl)-4-oxobutanoic acid;4-(4-Bromophenyl)-4-oxobutyric acid | AM20040918 | 4-(4-Bromophenyl)-4-oxo

Spezifikationen & Reinheit

≥98%(HPLC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(HPLC)

Namen und Kennungen

Pubchem Sid

488185891

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185891

Kanonisches Lächeln

C1=CC(=CC=C1C(=O)CCC(=O)O)Br

IUPAC Name

4-(4-bromophenyl)-4-oxobutanoic acid

InChIKey

ZODFRCZNTXLDDW-UHFFFAOYSA-N

INCHI

1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

Isomere SMILES

C1=CC(=CC=C1C(=O)CCC(=O)O)Br

WGK Deutschland

3

Molekulargewicht

257.08

Beilstein

10(3)3040

Reaxy-Rn

2104410

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2104410&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Gamma-keto acid - Bromobenzene - Halobenzene - Keto acid - Aryl bromide - Benzenoid - Monocyclic benzene moiety - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 145-148°C
• Molekulargewicht: 257.079 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.974 Da
• Monoisotopic Mass: 255.974 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 219.000
• 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

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6340-79-0, the molecular formula is C10H9BrO3, and the molecular weight is 257.08 g/mol. InChIKey ZODFRCZNTXLDDW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.