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4-(1,3-Dioxolan-2-yl)-2,6-difluorophenylboronic acid - 96%, high purity , CAS No.1072946-41-8
Basic Description
Synonyms
4-(1,3-Dioxolan-2-yl)-2,6-difluorophenylboronic acid | 1072946-41-8 | [4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]boronic acid | (4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl)boronic acid | SCHEMBL15329598 | DTXSID00674548 | MFCD11053806 | AKOS015855720 | BS-22370 | CS-0174538 | D
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Halobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Fluorobenzenes
Alternative Parents
Aryl fluorides 1,3-dioxolanes Boronic acids Oxacyclic compounds Organic metalloid salts Acetals Organometalloid compounds Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Fluorobenzene - Aryl fluoride - Aryl halide - Meta-dioxolane - Boronic acid derivative - Boronic acid - Acetal - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organic metalloid moeity - Organofluoride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
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-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]boronic acid
INCHI
InChI=1S/C9H9BF2O4/c11-6-3-5(9-15-1-2-16-9)4-7(12)8(6)10(13)14/h3-4,9,13-14H,1-2H2
InChIKey
GTBJZTQCEQYQLQ-UHFFFAOYSA-N
Smiles
B(C1=C(C=C(C=C1F)C2OCCO2)F)(O)O
Isomeric SMILES
B(C1=C(C=C(C=C1F)C2OCCO2)F)(O)O
PubChem CID
46738900
Molecular Weight
230
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
229.980 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
230.056 Da
Monoisotopic Mass
230.056 Da
Topological Polar Surface Area
58.900 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
226.000
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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