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2-Fluoro-3,4-methylenedioxyphenylboronic acid - 97%, high purity , CAS No.943830-75-9
Basic Description
Synonyms
943830-75-9 | 2-FLUORO-3,4-METHYLENEDIOXYPHENYLBORONIC ACID | (4-Fluorobenzo[d][1,3]dioxol-5-yl)boronic acid | (4-fluoro-1,3-benzodioxol-5-yl)boronic acid | (4-Fluoro-2H-1,3-benzodioxol-5-yl)boronic acid | SCHEMBL1224244 | DTXSID10675041 | IIUUBGPDUHFEQA-UHFFFAOYSA-N | S
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzodioxoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzodioxoles
Alternative Parents
Benzenoids Aryl fluorides Boronic acids Oxacyclic compounds Organic metalloid salts Acetals Organometalloid compounds Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzodioxole - Aryl fluoride - Aryl halide - Benzenoid - Boronic acid derivative - Boronic acid - Acetal - Oxacycle - Organic metalloid salt - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - Organofluoride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
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-fluoro-1,3-benzodioxol-5-yl)boronic acid
INCHI
InChI=1S/C7H6BFO4/c9-6-4(8(10)11)1-2-5-7(6)13-3-12-5/h1-2,10-11H,3H2
InChIKey
IIUUBGPDUHFEQA-UHFFFAOYSA-N
Smiles
B(C1=C(C2=C(C=C1)OCO2)F)(O)O
Isomeric SMILES
B(C1=C(C2=C(C=C1)OCO2)F)(O)O
Molecular Weight
183.9
Reaxy-Rn
11450537
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11450537&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
183.930 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
184.034 Da
Monoisotopic Mass
184.034 Da
Topological Polar Surface Area
58.900 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
191.000
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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