6-Bromo-4,4-dimethylthiochroman - ≥97% , CAS No.112110-44-8

CAS: 112110-44-8 Cat. No.: B586395 Peso molecular: 257.2 Número EC: 601-162-0

GRADE & PURITY ≥97%

Synonyms

A1-10185 | 4,4-dimethyl-6-bromothiochroman | 6-BROMO-4,4-DIMETHYL-2,3-DIHYDRO-1-BENZOTHIOPYRAN | DTXSID80431237 | SCHEMBL669367 | A910293 | 6-bromo-4,4-dimethyl-3,4-dihydro-2H-thiochromene | 6-Bromo-3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran | 6-bromo-4

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

A1-10185 | 4, 4-dimethyl-6-bromothiochroman | 6-BROMO-4, 4-DIMETHYL-2, 3-DIHYDRO-1-BENZOTHIOPYRAN | DTXSID80431237 | SCHEMBL669367 | A910293 | 6-bromo-4, 4-dimethyl-3, 4-dihydro-2H-thiochromene | 6-Bromo-3, 4-dihydro-4, 4-dimethyl-2H-1-benzothiopyran | 6-bromo-4

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1(CCSC2=C1C=C(C=C2)Br)C
• IUPAC Name: 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene
• InChIKey: FLNJCJQFSGXLIR-UHFFFAOYSA-N
• INCHI: 1S/C11H13BrS/c1-11(2)5-6-13-10-4-3-8(12)7-9(10)11/h3-4,7H,5-6H2,1-2H3
• Isómeros SMILES: CC1(CCSC2=C1C=C(C=C2)Br)C
• Peso molecular: 257.2
• Reaxy-Rn: 13262775
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13262775&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: 1-benzothiopyrans Alkylarylthioethers Thiopyrans Benzenoids Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - 1-benzothiopyran - Benzothiopyran - Aryl thioether - Alkylarylthioether - Benzenoid - Thiopyran - Aryl halide - Aryl bromide - Thioether - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 257.190 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 255.992 Da
• Monoisotopic Mass: 255.992 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• 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