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

CAS: 6940-49-4 Cat. No.: B152853 Molecular Weight: 213.03 Beilstein Registry Number: 17(3/4)4950 EC Number: 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

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

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504756308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756308
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C2C(=C1)C(OC2=O)Br
• Molecular Weight: 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
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Moisture & light sensitive
• Boil Point(°C): 138°C/3mmHg(lit.)
• Melt Point(°C): 80-87°C
• Molecular Weight: 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