3-Bromo-2-coumaranone - ≥95% , CAS No.115035-43-3

CAS: 115035-43-3 Cat. No.: B467053 Summenformel: C₈H₅BrO₂ Molekulargewicht: 213.03

GRADE & PURITY ≥95%

Synonyms

3-bromo-3H-1-benzofuran-2-one | FT-0642800 | 3-bromo-2,3-dihydro-1-benzofuran-2-one | DTXSID70393057 | AKOS015889399 | 3-Bromo-2-coumaranone | 3-Bromobenzofuran-2(3H)-one | 3-Bromo-2-coumaranone, 95% | SCHEMBL7257122

Storage

Store at 2-8°C

Shipped In

Wet ice

Übersicht

Description

3-Bromo-2-coumaranone has been tested for allergenicity by murine local lymph-node assay.

Specifications

Synonyme

3-bromo-3H-1-benzofuran-2-one | FT-0642800 | 3-bromo-2,3-dihydro-1-benzofuran-2-one | DTXSID70393057 | AKOS015889399 | 3-Bromo-2-coumaranone | 3-Bromobenzofuran-2(3H)-one | 3-Bromo-2-coumaranone, 95% | SCHEMBL7257122

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C2C(=C1)C(C(=O)O2)Br

IUPAC Name

3-bromo-3H-1-benzofuran-2-one

InChIKey

MXSVEBOOHMKMQG-UHFFFAOYSA-N

INCHI

1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,7H

Isomere SMILES

C1=CC=C2C(=C1)C(C(=O)O2)Br

WGK Deutschland

3

Molekulargewicht

213.03

Reaxy-Rn

1638067

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1638067&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Coumarans Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Coumaran - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Alkyl bromide - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

• Löslichkeit: ethyl acetate: soluble 25mg/mL, clear, colorless to yellow
• Molekulargewicht: 213.030 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 211.947 Da
• Monoisotopic Mass: 211.947 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 181.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 115035-43-3, the molecular formula is C8H5BrO2, and the molecular weight is 213.03 g/mol. InChIKey MXSVEBOOHMKMQG-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.