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2-Bromo-3-butoxy-6-fluorophenylboronic acid - 97%, high purity , CAS No.1072951-95-1
Basic Description
Synonyms
1072951-95-1 | 2-Bromo-3-butoxy-6-fluorophenylboronic acid | (2-Bromo-3-butoxy-6-fluorophenyl)boronic acid | SCHEMBL9893705 | DTXSID90584763 | MFCD08276824 | AKOS015834845 | BS-22847 | CS-0175923 | (2-Bromo-3-butoxy-6-fluorophenyl)boronicacid | D71445
Specifications & Purity
≥97%
Storage Temp
Room temperature
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 Bromobenzenes Alkyl aryl ethers Aryl fluorides Aryl bromides Boronic acids Organic metalloid salts Organofluorides Organobromides Organoboron compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Ether - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organoboron compound - Organobromide - Organofluoride - Organooxygen compound - 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
504768316
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504768316
IUPAC Name
(2-bromo-3-butoxy-6-fluorophenyl)boronic acid
INCHI
InChI=1S/C10H13BBrFO3/c1-2-3-6-16-8-5-4-7(13)9(10(8)12)11(14)15/h4-5,14-15H,2-3,6H2,1H3
InChIKey
RMDWMUWZAKPUFW-UHFFFAOYSA-N
Smiles
B(C1=C(C=CC(=C1Br)OCCCC)F)(O)O
Isomeric SMILES
B(C1=C(C=CC(=C1Br)OCCCC)F)(O)O
WGK Germany
3
Molecular Weight
290.92
Reaxy-Rn
49574853
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=49574853&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
290.920 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
290.013 Da
Monoisotopic Mass
290.013 Da
Topological Polar Surface Area
49.700 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
209.000
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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D2027041