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4-Bromo-1-methyl-2-(methylsulfonyl)benzene - ≥96%, high purity , CAS No.254887-17-7

COA

Grade & Purity:

≥96%

Cas Number: 254887-17-7
Molecular Weight: 249.12
PubChem CID: 2761056

In stock

Item Number

B700437

Grouped product items
SKU	Size	Availability	Price	Qty
B700437-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$86.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzenesulfonyl compounds

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonyl compounds
Alternative Parents	Toluenes Bromobenzenes Aryl bromides Sulfones Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonyl group - Toluene - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	4-bromo-1-methyl-2-methylsulfonylbenzene
INCHI	InChI=1S/C8H9BrO2S/c1-6-3-4-7(9)5-8(6)12(2,10)11/h3-5H,1-2H3
InChIKey	SRYXZVWRMOFVCO-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1)Br)S(=O)(=O)C
Isomeric SMILES	CC1=C(C=C(C=C1)Br)S(=O)(=O)C
PubChem CID	2761056
Molecular Weight	249.12

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	249.130 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	247.951 Da
Monoisotopic Mass	247.951 Da
Topological Polar Surface Area	42.500 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	242.000
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

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