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3-Fluoro-4-(methylsulfonyl)benzoic Acid - ≥95%, high purity , CAS No.185945-88-4

COA

Grade & Purity:

≥95%

Cas Number: 185945-88-4
Molecular Weight: 218.2
PubChem CID: 26598073

In stock

Item Number

F731576

Grouped product items
SKU	Size	Availability	Price
F731576-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$44.90
F731576-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$70.90
F731576-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$201.90
F731576-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$884.90

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 Fluorobenzenes Aryl fluorides Sulfones Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Halobenzoic acid - 3-halobenzoic acid - 3-halobenzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Sulfonyl - Sulfone - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organohalogen compound - 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-fluoro-4-methylsulfonylbenzoic acid
INCHI	InChI=1S/C8H7FO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey	QJHFDGZWRWQZCR-UHFFFAOYSA-N
Smiles	CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)F
Isomeric SMILES	CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)F
PubChem CID	26598073
Molecular Weight	218.2

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	218.200 g/mol
XLogP3	0.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	218.005 Da
Monoisotopic Mass	218.005 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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