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2-Isopropylthio-5-trifluoromethylpyridine-3-boronic acid - 97%, high purity , CAS No.1256345-52-4
Basic Description
Synonyms
1256345-52-4 | 2-Isopropylthio-5-trifluoromethylpyridine-3-boronic acid | (2-(Isopropylthio)-5-(trifluoromethyl)pyridin-3-yl)boronic acid | 2-(Isopropylthio)-5-(trifluoromethyl)pyridin-3-ylboronic acid | [2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyridin-3-yl]boro
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Aryl thioethers
Alternative Parents
Alkylarylthioethers Pyridines and derivatives Heteroaromatic compounds Boronic acids Sulfenyl compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxygen compounds Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Aryl thioether - Alkylarylthioether - Pyridine - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Sulfenyl compound - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Alkyl fluoride - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
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
[2-propan-2-ylsulfanyl-5-(trifluoromethyl)pyridin-3-yl]boronic acid
INCHI
InChI=1S/C9H11BF3NO2S/c1-5(2)17-8-7(10(15)16)3-6(4-14-8)9(11,12)13/h3-5,15-16H,1-2H3
InChIKey
ZOSAPDINOGIVGV-UHFFFAOYSA-N
Smiles
B(C1=CC(=CN=C1SC(C)C)C(F)(F)F)(O)O
Isomeric SMILES
B(C1=CC(=CN=C1SC(C)C)C(F)(F)F)(O)O
Molecular Weight
265.1
Reaxy-Rn
28676449
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28676449&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
265.060 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
3
Exact Mass
265.056 Da
Monoisotopic Mass
265.056 Da
Topological Polar Surface Area
78.700 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
253.000
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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