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3-(4′-Fluorobenzyloxy)phenylboronic acid(contains varying amounts of Anhydride) - 95%, high purity , CAS No.1072952-03-4
Basic Description
Synonyms
1072952-03-4 | (3-((4-Fluorobenzyl)oxy)phenyl)boronic acid | 3-(4'-Fluorobenzyloxy)phenylboronic acid | [3-[(4-fluorophenyl)methoxy]phenyl]boronic acid | {3-[(4-Fluorophenyl)methoxy]phenyl}boronic acid | MFCD08705238 | SCHEMBL459524 | DTXSID70584802 | AKOS009318759 | AS-55
Specifications & Purity
≥95%
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol ethers
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds Fluorobenzenes Alkyl aryl ethers Aryl fluorides Boronic acids Organic metalloid salts Organofluorides Organoboron compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Organic oxygen compound - Organohalogen compound - Organoboron compound - Organofluoride - Organooxygen compound - Organic salt - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with 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
Pubchem Sid
504768324
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504768324
IUPAC Name
[3-[(4-fluorophenyl)methoxy]phenyl]boronic acid
INCHI
InChI=1S/C13H12BFO3/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8,16-17H,9H2
InChIKey
WSTWPQWJAKLITI-UHFFFAOYSA-N
Smiles
B(C1=CC(=CC=C1)OCC2=CC=C(C=C2)F)(O)O
Isomeric SMILES
B(C1=CC(=CC=C1)OCC2=CC=C(C=C2)F)(O)O
WGK Germany
3
Molecular Weight
246.04
Reaxy-Rn
21263063
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21263063&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
140-144°C
Molecular Weight
246.040 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
246.086 Da
Monoisotopic Mass
246.086 Da
Topological Polar Surface Area
49.700 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
244.000
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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J1930060