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3-Bromo-2-fluoro-6-methoxyphenylboronic acid - 98%, high purity , CAS No.1309980-91-3
Basic Description
Synonyms
1309980-91-3 | (3-Bromo-2-fluoro-6-methoxyphenyl)boronic acid | 3-bromo-2-fluoro-6-methoxyphenylboronic acid | 2-Fluoro-3-bromo-6-methoxyphenylboronic acid | B-(3-bromo-2-fluoro-6-methoxyphenyl)-Boronicacid | MFCD12026725 | DTXSID50659385 | AKOS015853312 | BS-20462 | CS-01
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol ethers
Subclass
Anisoles
Intermediate Tree Nodes
Not available
Direct Parent
Anisoles
Alternative Parents
Phenoxy compounds Methoxybenzenes Fluorobenzenes Bromobenzenes Alkyl aryl ethers Aryl fluorides Aryl bromides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Ether - Organic metalloid salt - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic metalloid moeity - Organobromide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
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-bromo-2-fluoro-6-methoxyphenyl)boronic acid
INCHI
InChI=1S/C7H7BBrFO3/c1-13-5-3-2-4(9)7(10)6(5)8(11)12/h2-3,11-12H,1H3
InChIKey
BBNKVONBBPZCIF-UHFFFAOYSA-N
Smiles
B(C1=C(C=CC(=C1F)Br)OC)(O)O
Isomeric SMILES
B(C1=C(C=CC(=C1F)Br)OC)(O)O
Molecular Weight
248.8
Reaxy-Rn
35634316
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35634316&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
248.840 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
247.966 Da
Monoisotopic Mass
247.966 Da
Topological Polar Surface Area
49.700 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
172.000
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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