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4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1h-indole - 97%, high purity , CAS No.955978-84-4
Discover 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1h-indole by Aladdin Scientific in 97% for only $2,651.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
955978-84-4 | 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole | (2-(Trifluoromethyl)-1H-indol-4-yl)boronic acid pinacol ester | MFCD17215883 | SCHEMBL994039 | DTXSID501139287 | AKOS027338304 | SB16072 | AS-51230 | SY322163 | CS-0051201 | EN300-360
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indoles
Intermediate Tree Nodes
Not available
Direct Parent
Indoles
Alternative Parents
Substituted pyrroles Benzenoids Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Indole - Substituted pyrrole - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Pyrrole - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
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
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole
INCHI
InChI=1S/C15H17BF3NO2/c1-13(2)14(3,4)22-16(21-13)10-6-5-7-11-9(10)8-12(20-11)15(17,18)19/h5-8,20H,1-4H3
InChIKey
XSXGMGRIKHCVRJ-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=C3C=C(NC3=CC=C2)C(F)(F)F
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C=C(NC3=CC=C2)C(F)(F)F
PubChem CID
59151337
Molecular Weight
311.107
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
311.110 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
311.13 Da
Monoisotopic Mass
311.13 Da
Topological Polar Surface Area
34.300 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
425.000
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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