3-Bromophthalide - ≥95%(GC) , CAS No.6940-49-4

CAS: 6940-49-4 Cat. No.: B152853 Summenformel: C₈H₅BrO₂ Molekulargewicht: 213.03 Beilstein Registry Number: 17(3/4)4950 EG-Nummer: 230-084-6

GRADE & PURITY ≥95%(GC)

Synonyms

3-bromo-1-isobenzofuranone | A19065 | AC7915 | EINECS 230-084-6 | 1(3H)-Isobenzofuranone, bromo- | FT-0615239 | biphenyl-3-ylcarbamic acid cyclohexyl ester | NSC 60137 | 7-Hydroxy-2(1H)-quinolinone | NSC60137 | NSC-60137 | W-104627 | (+/-)-3-Bromophthalid

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyme

3-bromo-1-isobenzofuranone | A19065 | AC7915 | EINECS 230-084-6 | 1(3H)-Isobenzofuranone, bromo- | FT-0615239 | biphenyl-3-ylcarbamic acid cyclohexyl ester | NSC 60137 | 7-Hydroxy-2(1H)-quinolinone | NSC60137 | NSC-60137 | W-104627 | (+/-)-3-Bromophthalid

Spezifikationen & Reinheit

≥95%(GC)

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥95%(GC)

Namen und Kennungen

• Pubchem Sid: 504756308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756308
• Kanonisches Lächeln: C1=CC=C2C(=C1)C(OC2=O)Br
• IUPAC Name: 3-bromo-3H-2-benzofuran-1-one
• InChIKey: CLMSHAWYULIVFQ-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H
• Isomere SMILES: C1=CC=C2C(=C1)C(OC2=O)Br
• Molekulargewicht: 213.03
• Beilstein: 17(3/4)4950
• Reaxy-Rn: 132375
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=132375&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isobenzofuranone - Phthalide - Benzofuranone - Isocoumaran - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: Soluble in Methanol
• Empfindlichkeit: Moisture & light sensitive
• Siedepunkt (°C): 138°C/3mmHg(lit.)
• Schmelzpunkt (°C): 80-87°C
• Molekulargewicht: 213.030 g/mol
• XLogP3: 1.900
• 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, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 6940-49-4, the molecular formula is C8H5BrO2, and the molecular weight is 213.03 g/mol. InChIKey CLMSHAWYULIVFQ-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.