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4-(2-Bromoethyl)benzenesulfonic Acid - 97%, high purity , CAS No.54322-31-5

COA

Grade & Purity:

≥97%

Cas Number: 54322-31-5
Molecular Weight: 265.12
MDL number: MFCD01861279
PubChem CID: 103071

In stock

Item Number

B405146

Grouped product items
SKU	Size	Availability	Price
B405146-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$54.90
B405146-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$174.90
B405146-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$783.90

View related series

Non heterocyclic block (8163) Sulfur containing compounds (986)

Basic Description

Synonyms	T71040 \| EINECS 259-094-9 \| FT-0640239 \| p-beta-bromoethylbenzenesulfonic acid \| A870490 \| MFCD01861279 \| XRPCDXSRXPQUKT-UHFFFAOYSA-N \| DTXSID0068945 \| BS-44040 \| Benzenesulfonic acid, p-(2-bromoethyl)- \| 4-(2-Bromoethyl)benzenesulfonicAcid \| B2006 \| 2-(P
Specifications & Purity	≥97%
Storage Temp	Argon charged

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonic acids and derivatives
Alternative Parents	Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkyl halide - Alkyl bromide - Organosulfur compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
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-(2-bromoethyl)benzenesulfonic acid
INCHI	InChI=1S/C8H9BrO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)
InChIKey	XRPCDXSRXPQUKT-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1CCBr)S(=O)(=O)O
Isomeric SMILES	C1=CC(=CC=C1CCBr)S(=O)(=O)O
UN Number	2585
Packing Group	III
Molecular Weight	265.12
Reaxy-Rn	20816829
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20816829&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Hygroscopic
Melt Point(°C)	86 °C
Molecular Weight	265.130 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	263.946 Da
Monoisotopic Mass	263.946 Da
Topological Polar Surface Area	62.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	237.000
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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