AHR 11652 - ≥95% , CAS No.241825-88-7

CAS: 241825-88-7 Cat. No.: A353913 Formula: C₁₅H₈BrNO₃ Molecular Weight: 330.13 EC Number: 814-301-7

GRADE & PURITY ≥95%

Synonyms

7-(4-Bromobenzoyl)indoline-2,3-dione | SCHEMBL16796990 | AHR 11652 | Bromfenac Impurity 6 | 7-(4-BroMobenzoyl)- | BCP33619 | DTXSID50746966 | 7-(4-Bromobenzoyl)-1H-indole-2,3-dione | FT-0661443

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

7-(4-Bromobenzoyl)indoline-2,3-dione | SCHEMBL16796990 | AHR 11652 | Bromfenac Impurity 6 | 7-(4-BroMobenzoyl)- | BCP33619 | DTXSID50746966 | 7-(4-Bromobenzoyl)-1H-indole-2,3-dione | FT-0661443

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

Pubchem Sid

504772088

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772088

Canonical Smiles

C1=CC2=C(C(=C1)C(=O)C3=CC=C(C=C3)Br)NC(=O)C2=O

IUPAC Name

7-(4-bromobenzoyl)-1H-indole-2,3-dione

InChIKey

OKYHDBOEDYARAM-UHFFFAOYSA-N

INCHI

1S/C15H8BrNO3/c16-9-6-4-8(5-7-9)13(18)10-2-1-3-11-12(10)17-15(20)14(11)19/h1-7H,(H,17,19,20)

Isomeric SMILES

C1=CC2=C(C(=C1)C(=O)C3=CC=C(C=C3)Br)NC(=O)C2=O

Molecular Weight

330.13

Reaxy-Rn

30665164

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30665164&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Indolines Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Indole or derivatives - Dihydroindole - Benzoyl - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Ketone - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: Acetone (Slightly, Heated), Chloroform (Slightly, Heated), DMSO (Slightly)
• Melt Point(°C): >220° C (dec.)
• Molecular Weight: 330.130 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 328.969 Da
• Monoisotopic Mass: 328.969 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 442.000
• 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