7-Bromothiochroman-4-one - ≥95% , CAS No.13735-16-5

CAS: 13735-16-5 Cat. No.: B1335366 Summenformel: C₉H₇BrOS Molekulargewicht: 243.12 PubChem CID: 22335735

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1CSC2=C(C1=O)C=CC(=C2)Br
• IUPAC Name: 7-bromo-2,3-dihydrothiochromen-4-one
• InChIKey: JVHFFCUGCPOSIF-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrOS/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2
• Isomere SMILES: C1CSC2=C(C1=O)C=CC(=C2)Br
• PubChem CID: 22335735
• Molekulargewicht: 243.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: 1-benzothiopyrans Aryl alkyl ketones Alkylarylthioethers Vinylogous thioesters Thiopyrans Benzenoids Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - 1-benzothiopyran - Benzothiopyran - Aryl thioether - Aryl alkyl ketone - Aryl ketone - Alkylarylthioether - Aryl bromide - Aryl halide - Vinylogous thioester - Benzenoid - Thiopyran - Ketone - Thioether - Organic oxygen compound - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane 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

• Molekulargewicht: 243.120 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 241.94 Da
• Monoisotopic Mass: 241.94 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• 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