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3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline - 97%, high purity , CAS No.1418130-40-1
Basic Description
Synonyms
1418130-40-1 | 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline | 2-Fluoro-6-aminophenylboronic acid pinacol ester | MFCD24039674 | 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride | AKOS025395302 | AT11097 | FL
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Aniline and substituted anilines
Intermediate Tree Nodes
Not available
Direct Parent
Aniline and substituted anilines
Alternative Parents
Fluorobenzenes Aryl fluorides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Primary amines Organopnictogen compounds Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Organoheterocyclic compound - Oxacycle - Organic metalloid salt - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
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-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
INCHI
InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15/h5-7H,15H2,1-4H3
InChIKey
LAKKWOYOTYQLEB-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC=C2F)N
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC=C2F)N
PubChem CID
103595916
Molecular Weight
237.08
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
237.080 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
237.134 Da
Monoisotopic Mass
237.134 Da
Topological Polar Surface Area
44.500 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
282.000
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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