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3-Bromo-4-(methylsulfonyl)benzoic acid - 95%, high purity , CAS No.39058-84-9

COA

Grade & Purity:

≥95%

Cas Number: 39058-84-9
Molecular Weight: 279.1
PubChem CID: 53393437

In stock

Item Number

B184241

Grouped product items
SKU	Size	Availability	Price	Qty
B184241-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$132.90
B184241-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$461.90

Basic Description

Synonyms	3-BROMO-4-(METHYLSULFONYL)BENZOIC ACID \| 39058-84-9 \| 3-bromo-4-methylsulfonylbenzoic acid \| MFCD13191607 \| 3-bromo-4-methanesulfonylbenzoic acid \| 3-Bromo-4-(methylsulfonyl)benzoicAcid \| SCHEMBL8780064 \| DTXSID40693915 \| AMY20257 \| AKOS015903845 \| 3-Bromo-4-(methanesulfonyl
Specifications & Purity	≥95%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Halobenzoic acids and derivatives
        Level6 Halobenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Halobenzoic acids and derivatives
Direct Parent	Halobenzoic acids
Alternative Parents	3-halobenzoic acids Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Bromobenzenes Aryl bromides Sulfones Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Benzoic acid - Benzenesulfonyl group - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Sulfone - Sulfonyl - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the 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	3-bromo-4-methylsulfonylbenzoic acid
INCHI	InChI=1S/C8H7BrO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey	KTVNPQRQWOOMGI-UHFFFAOYSA-N
Smiles	CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)Br
Isomeric SMILES	CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)Br
Molecular Weight	279.1
Reaxy-Rn	2112872
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2112872&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	279.110 g/mol
XLogP3	1.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	277.925 Da
Monoisotopic Mass	277.925 Da
Topological Polar Surface Area	79.800 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	319.000
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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