5-Bromo-1-indanone - ≥98% , CAS No.34598-49-7

CAS: 34598-49-7 Cat. No.: B103113 Molecular Weight: 211.06 EC Number: 629-357-6

GRADE & PURITY ≥98%

Synonyms

F8889-9239 | AC-172 | InChI=1/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H | A822312 | Z318770638 | AKOS000121932 | 5-bromoindane-1-one | 5-Bromo indanone | 5-bromo-indan-1-one | 5-bromoindan-1-one | 5-bromo-2,3-dihydroinden-1-one | SY001016 | BCP044

Storage

Room temperature

Shipped In

Normal

Overview

5-Bromo-1-indanone is a 1-indanone derivative.Its physical properties like density, freezing point and refractive index have been determined.It participates in the synthesis of the imidazolyl and triazolyl substituted biphenyl compounds

Specifications

Synonyms

F8889-9239 | AC-172 | InChI=1/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3, 5H, 1, 4H | A822312 | Z318770638 | AKOS000121932 | 5-bromoindane-1-one | 5-Bromo indanone | 5-bromo-indan-1-one | 5-bromoindan-1-one | 5-bromo-2, 3-dihydroinden-1-one | SY001016 | BCP044

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190073
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190073
• Canonical Smiles: C1CC(=O)C2=C1C=C(C=C2)Br
• IUPAC Name: 5-bromo-2,3-dihydroinden-1-one
• InChIKey: KSONICAHAPRCMV-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
• Isomeric SMILES: C1CC(=O)C2=C1C=C(C=C2)Br
• WGK Germany: 3
• Molecular Weight: 211.06
• Reaxy-Rn: 2357199
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2357199&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl alkyl ketone - Aryl ketone - Aryl halide - Aryl bromide - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 126-129°C
• Molecular Weight: 211.050 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 209.968 Da
• Monoisotopic Mass: 209.968 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 178.000
• 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