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2-Methylthio-4-trifluoromethylbenzoic acid - ≥97%, high purity , CAS No.142994-05-6

COA

Grade & Purity:

≥97%

Cas Number: 142994-05-6
Molecular Weight: 236.21
PubChem CID: 11085762

In stock

Item Number

M725526

Grouped product items
SKU	Size	Availability	Price
M725526-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$21.90
M725526-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$65.90
M725526-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$315.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Sulfanylbenzoic acids and derivatives
        Level6 O-sulfanylbenzoic acids and derivatives
        Level7 O-sulfanylbenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives
Direct Parent	O-sulfanylbenzoic acids
Alternative Parents	Trifluoromethylbenzenes Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Vinylogous thioesters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - O-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Thiophenol ether - Benzoyl - Alkylarylthioether - Vinylogous thioester - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
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	2-methylsulfanyl-4-(trifluoromethyl)benzoic acid
INCHI	InChI=1S/C9H7F3O2S/c1-15-7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey	VAFHTUOXGAZOQY-UHFFFAOYSA-N
Smiles	CSC1=C(C=CC(=C1)C(F)(F)F)C(=O)O
Isomeric SMILES	CSC1=C(C=CC(=C1)C(F)(F)F)C(=O)O
PubChem CID	11085762
Molecular Weight	236.21

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	236.210 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	236.012 Da
Monoisotopic Mass	236.012 Da
Topological Polar Surface Area	62.600 Å²
Heavy Atom Count	15
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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