5-Bromophthalide - ≥98% , CAS No.64169-34-2

CAS: 64169-34-2 Cat. No.: B133970 Summenformel: C₈H₅BrO₂ Molekulargewicht: 213.03 Beilstein Registry Number: 17(3/4)4951 EG-Nummer: 613-485-4

GRADE & PURITY ≥98%

Synonyms

5-Bromophthalide, 97% | B2770 | InChI=1/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2 | 5-bromo-1,3-dihydro-2-benzofuran-1-one | 5-bromo-3H-isobenzofuran-1-one; | 5-bromphthalide | FS-2012 | IUSPXLCLQIZFHL-UHFFFAOYSA- | SB40560 | 5-bromo-1,3-dihydro-iso

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyme

5-Bromophthalide, 97% | B2770 | InChI=1/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2 | 5-bromo-1,3-dihydro-2-benzofuran-1-one | 5-bromo-3H-isobenzofuran-1-one; | 5-bromphthalide | FS-2012 | IUSPXLCLQIZFHL-UHFFFAOYSA- | SB40560 | 5-bromo-1,3-dihydro-iso

Spezifikationen & Reinheit

≥98%

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488190644
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190644
• Kanonisches Lächeln: C1C2=C(C=CC(=C2)Br)C(=O)O1
• IUPAC Name: 5-bromo-3H-2-benzofuran-1-one
• InChIKey: IUSPXLCLQIZFHL-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2
• Isomere SMILES: C1C2=C(C=CC(=C2)Br)C(=O)O1
• WGK Deutschland: 2
• RTECS: EJ9940000
• Molekulargewicht: 213.03
• Beilstein: 17(3/4)4951
• Reaxy-Rn: 121006
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=121006&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Benzenoids Aryl bromides Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Aryl bromide - Aryl halide - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
• 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

• Empfindlichkeit: Moisture sensitive
• Schmelzpunkt (°C): 162-166°C
• Molekulargewicht: 213.030 g/mol
• XLogP3: 1.500
• 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: 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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 64169-34-2, the molecular formula is C8H5BrO2, and the molecular weight is 213.03 g/mol. InChIKey IUSPXLCLQIZFHL-UHFFFAOYSA-N.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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 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.