1-Bromo-4-(butylsulfinylmethyl)benzene - ≥98% , CAS No.1280786-57-3

CAS: 1280786-57-3 Cat. No.: B180983 Peso molecular: 275.2 PubChem CID: 53217079

GRADE & PURITY ≥98%

Synonyms

1280786-57-3 | 1-Bromo-4-((butylsulfinyl)methyl)benzene | AKOS015888459 | A921456 | Benzene, 1-bromo-4-[(butylsulfinyl)methyl]- | BS-20575 | 1-BROMO-4-[(BUTANE-1-SULFINYL)METHYL]BENZENE | MFCD18434449 | 1-Bromo-4-(butylsulfinylmethyl)benzene | DTXSID80682

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1280786-57-3 | 1-Bromo-4-((butylsulfinyl)methyl)benzene | AKOS015888459 | A921456 | Benzene, 1-bromo-4-[(butylsulfinyl)methyl]- | BS-20575 | 1-BROMO-4-[(BUTANE-1-SULFINYL)METHYL]BENZENE | MFCD18434449 | 1-Bromo-4-(butylsulfinylmethyl)benzene | DTXSID80682

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCS(=O)CC1=CC=C(C=C1)Br
• IUPAC Name: 1-bromo-4-(butylsulfinylmethyl)benzene
• InChIKey: JWNSEDQFGZSOBQ-UHFFFAOYSA-N
• INCHI: 1S/C11H15BrOS/c1-2-3-8-14(13)9-10-4-6-11(12)7-5-10/h4-7H,2-3,8-9H2,1H3
• Isómeros SMILES: CCCCS(=O)CC1=CC=C(C=C1)Br
• PubChem CID: 53217079
• Peso molecular: 275.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyl sulfoxides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alkyl sulfoxides
• Alternative Parents: Bromobenzenes Aryl bromides Sulfoxides Sulfinyl compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alkyl sulfoxide - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Sulfoxide - Sulfinyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl alkyl sulfoxides. These are organosulfur compounds that contain a sulfoxide group substituted by a benzyl group, and an alkyl group. They have the general structure RS(=O)R' ( R=benzyl, R'=alkyl).
• 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: 275.210 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 274.003 Da
• Monoisotopic Mass: 274.003 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 176.000
• 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