The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
3-(Methylthio)-5-(trifluoromethyl)phenylboronic acid - 98%, high purity , CAS No.957120-83-1
Basic Description
Synonyms
957120-83-1 | 3-(Methylthio)-5-(trifluoromethyl)phenylboronic acid | (3-(Methylthio)-5-(trifluoromethyl)phenyl)boronic acid | [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid | MFCD09800876 | 3-(Methylthio)-5-(trifluoromethyl)benzeneboronic acid | SCHEMBL2562
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Trifluoromethylbenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Thiophenol ethers Alkylarylthioethers Boronic acids Sulfenyl compounds Organic metalloid salts Organometalloid compounds Organofluorides Organic oxygen compounds Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Trifluoromethylbenzene - Aryl thioether - Thiophenol ether - Alkylarylthioether - Boronic acid derivative - Boronic acid - Thioether - Organic metalloid salt - Sulfenyl compound - Organosulfur compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
[3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
INCHI
InChI=1S/C8H8BF3O2S/c1-15-7-3-5(8(10,11)12)2-6(4-7)9(13)14/h2-4,13-14H,1H3
InChIKey
XIGZIOYWOLFBMQ-UHFFFAOYSA-N
Smiles
B(C1=CC(=CC(=C1)SC)C(F)(F)F)(O)O
Isomeric SMILES
B(C1=CC(=CC(=C1)SC)C(F)(F)F)(O)O
Molecular Weight
236
Reaxy-Rn
47644236
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47644236&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
236.020 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
236.029 Da
Monoisotopic Mass
236.029 Da
Topological Polar Surface Area
65.800 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
213.000
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
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
